9927346
  -OEChem-10061700053D

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M  END
> <DATABASE_ID>
DB06187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFCYZPOEGWLYRM-QCZKYFFMSA-N/SDF?record_type=3d

> <SMILES>
CC(C)[C@H](N)C(=O)O[C@@H]1C[C@H](O[C@H]1CO)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1

> <INCHI_KEY>
VFCYZPOEGWLYRM-QCZKYFFMSA-N

> <FORMULA>
C14H22N4O5

> <MOLECULAR_WEIGHT>
326.353

> <EXACT_MASS>
326.159019824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.437004355136395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9236241900000005

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.217242117407856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588478954310006

> <JCHEM_PKA_STRONGEST_BASIC>
7.477596889673688

> <JCHEM_POLAR_SURFACE_AREA>
140.47

> <JCHEM_REFRACTIVITY>
79.03479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$