Cannabis Compound Database: Showing Compound Card for Phosphoribulosylformimino-AICAR-P (CDB005028)

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Record Information

Version

1.0

Created at

2020-04-17 19:01:58 UTC

Updated at

2020-11-18 16:39:13 UTC

CannabisDB ID

CDB005028

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Phosphoribulosylformimino-AICAR-P

Description

Phosphoribulosylformimino-AICAR-P is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide	ChEBI
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide	ChEBI
N(1)-(5'-Phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide	ChEBI
Phosphoribulosyl-formimino-aicar-phosphate	ChEBI
PRFAR	ChEBI
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide	Kegg
Phosphoribulosyl-formimino-aicar-phosphoric acid	Generator
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-b-D-ribosyl)imidazole-4-carboxamide	Generator
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-β-D-ribosyl)imidazole-4-carboxamide	Generator
N(1)-((5'-Phosphoribulosyl)formimino)-5-aminoimidazo-4-carboxamide ribonucleotide	HMDB
N-(5'-Phospho-D-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolylcarboxamide	HMDB
N-(5’-phospho-D-1’-ribulosylformimino)-5-amino-1-(5’’-phospho-D-ribosyl)-4-imidazolecarboxamide	HMDB
N-(5’-phospho-D-ribulosylformimino)-5-amino-1-(5’’-phosphoribosyl)-4-imidazolylcarboxamide	HMDB
Phosphoribosylformimino-aicar-p	HMDB

Chemical Formula

C₁₅H₂₅N₅O₁₅P₂

Average Molecular Weight

577.33

Monoisotopic Molecular Weight

577.0822

IUPAC Name

{[(2R,3R)-5-{[({4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}amino)methylidene]amino}-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

Traditional Name

prfar

CAS Registry Number

36244-86-7

SMILES

NC(=O)C1=C(\N=C\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1

InChI Key

BLKFNHOCHNCLII-GHVQHMAVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
2-heteroaryl carboxamide
Monoalkyl phosphate
Imidazole-4-carbonyl group
Organic phosphoric acid derivative
Alkyl phosphate
Beta-hydroxy ketone
Acyloin
Phosphoric acid ester
N-substituted imidazole
Monosaccharide
Alpha-hydroxy ketone
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketone
Oxacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic 1,3-dipolar compound
Amidine
Carboxylic acid derivative
Formamidine
Carboxylic acid amidine
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazolecarboxamide (CHEBI:27735 )

Ontology

Disposition

Source:

Endogenous

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-7.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	4.75	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	326.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	115.98 m³·mol⁻¹	ChemAxon
Polarizability	47.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, "Phosphoribulosylformimino-AICAR-P,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoribulosylformimino-AICAR-P, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ta-0039250000-7d3b4d3af724ef5764ad	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-1739000000-aedb3167af43223220a0	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2889000000-8c8b0033c6f73a9eafb7	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-9786450000-2b668f3948752d6fa295	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9313000000-56ce2d0f1e20565a18ba	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-152fb250846c45ad323b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000030000-20502716956ec2a1e269	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-58ed8d4130a46f2152fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0003590000-5357b73fc89777346fec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0114900000-87be478b92289fc3b3b7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2119300000-a11571171b909ccbf2f4	2021-09-23	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0012278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028910

KNApSAcK ID

Not Available

Chemspider ID

168131

KEGG Compound ID

C04916

BioCyc ID

PHOSPHORIBULOSYL-FORMIMINO-AICAR-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193735

PDB ID

Not Available

ChEBI ID

27735

References

General References

Not Available

Showing Compound Card for Phosphoribulosylformimino-AICAR-P (CDB005028)

Structure for CDB005028 (Phosphoribulosylformimino-AICAR-P)