45102284
  -OEChem-10051722543D

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M  END
> <DATABASE_ID>
DB12896

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C2N=CN([C@@H]3O[C@@H]4CO[P@@](=O)(OC(C)C)O[C@H]4[C@@]3(C)F)C2=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29+/m1/s1

> <INCHI_KEY>
PVRFQJIRERYGTQ-DSQUMVBZSA-N

> <FORMULA>
C16H23FN5O6P

> <MOLECULAR_WEIGHT>
431.361

> <EXACT_MASS>
431.136998642

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.952682175315985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxy-9H-purin-9-yl)-7-fluoro-7-methyl-2-(propan-2-yloxy)-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.8829427436666664

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.213527530733003

> <JCHEM_PKA_STRONGEST_BASIC>
3.433595941275727

> <JCHEM_POLAR_SURFACE_AREA>
132.84000000000003

> <JCHEM_REFRACTIVITY>
98.04310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-isopropoxy-7-methyl-tetrahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$