71605071
  -OEChem-10051722423D

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M  END
> <DATABASE_ID>
DB12187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(NC2CC2)=C2N=CN([C@@H]3C[C@H](COC(=O)CO)C=C3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1

> <INCHI_KEY>
ZBBZROWQLKCFQK-KOLCDFICSA-N

> <FORMULA>
C16H20N6O3

> <MOLECULAR_WEIGHT>
344.375

> <EXACT_MASS>
344.159688528

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.804764317063686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.010651265666666757

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.685086809621158

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12793779470887

> <JCHEM_PKA_STRONGEST_BASIC>
5.773719537356384

> <JCHEM_POLAR_SURFACE_AREA>
128.18

> <JCHEM_REFRACTIVITY>
93.4768

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$