[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl4-fluorosulfonylbenzoate

CovInDB Inhibitor

CI002680

Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl4-fluorosulfonylbenzoate

Molecular Formula

C₁₇H₁₆FN₅O₇S

Molecular Weight

453.08 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl4-fluorosulfonylbenzoate

InChI

InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

InChI Key

AQZGKOBMIMVGMG-XNIJJKJLSA-N

Canonical SMILES

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

453.08 g/mol

Computed by RDKit

logP

0.42

Computed by ALOGPS

logS

-2.66

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

12

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

179.75 Ų

Computed by RDKit

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