Mrv1652309042000392D          

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M  END
> <DATABASE_ID>
CDB005055

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)O2)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1

> <INCHI_KEY>
XJXFAXLUOKQPAQ-YPRLVJTJSA-N

> <FORMULA>
C20H26N10O12P2S2

> <MOLECULAR_WEIGHT>
724.558

> <EXACT_MASS>
724.06483075

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
60.80957167094639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-5.492769565475622

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.186076212870294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8526722877795905

> <JCHEM_PKA_STRONGEST_BASIC>
4.005858397898807

> <JCHEM_POLAR_SURFACE_AREA>
322.36999999999995

> <JCHEM_REFRACTIVITY>
169.25400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mpt-amp

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005055

> <GENERIC_NAME>
Adenylyl-molybdopterin

$$$$