Mrv1652309042000342D          

 19 19  0  0  1  0            999 V2000
   18.6570  -18.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6570  -19.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3714  -19.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859  -19.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859  -18.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3714  -17.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3714  -17.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425  -19.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8114  -17.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8152  -19.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5297  -19.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2441  -19.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9586  -19.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6731  -19.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3875  -19.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1020  -19.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2441  -20.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6731  -20.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9586  -18.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 14 18  1  1  0  0  0
 13 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB004992

> <DATABASE_NAME>
CDB

> <SMILES>
NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
XKQZIXVJVUPORE-RPDRRWSUSA-N

> <FORMULA>
C9H16N4O6

> <MOLECULAR_WEIGHT>
276.2465

> <EXACT_MASS>
276.106984264

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.817806028191033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-4.389022046999999

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.634784897543604

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.47601881113622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7435879201365787

> <JCHEM_POLAR_SURFACE_AREA>
177.17

> <JCHEM_REFRACTIVITY>
71.48459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-arpd

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004992

> <GENERIC_NAME>
5-Amino-6-ribitylamino uracil

$$$$