60871
  -OEChem-10051719213D

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M  END
> <DATABASE_ID>
DB00718

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

> <INCHI_KEY>
WOZSCQDILHKSGG-UHFFFAOYSA-N

> <FORMULA>
C20H32N5O8P

> <MOLECULAR_WEIGHT>
501.4705

> <EXACT_MASS>
501.198849537

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0053177052415023405

> <JCHEM_AVERAGE_POLARIZABILITY>
49.006793444838685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl)oxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
3.058480914000002

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54856431079477

> <JCHEM_PKA_STRONGEST_BASIC>
3.750431350810968

> <JCHEM_POLAR_SURFACE_AREA>
166.98000000000005

> <JCHEM_REFRACTIVITY>
119.9922

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$