2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide

C18H21ClN6O5S — CID 58296249

IUPAC2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
SMILESNS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21ClN6O5S/c19-11-3-1-10(2-4-11)7-21-16-13-17(23-8-22-16)25(9-24-13)18-15(27)14(26)12(30-18)5-6-31(20,28)29/h1-4,8-9,12,14-15,18,26-27H,5-7H2,(H2,20,28,29)(H,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeySVFCEQURIOZBMA-SCFUHWHPSA-N
MW468.92 g/mol
LogP0.39
Rot. Bonds7

About 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide

2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide (PubChem CID 58296249) has the molecular formula C18H21ClN6O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
PubChem CID58296249
Molecular FormulaC18H21ClN6O5S
Molecular Weight468.92 g/mol
Exact Mass468.10
IUPAC Name2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
SMILESNS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21ClN6O5S/c19-11-3-1-10(2-4-11)7-21-16-13-17(23-8-22-16)25(9-24-13)18-15(27)14(26)12(30-18)5-6-31(20,28)29/h1-4,8-9,12,14-15,18,26-27H,5-7H2,(H2,20,28,29)(H,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeySVFCEQURIOZBMA-SCFUHWHPSA-N
XLogP0.39
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide (CID 58296249) is 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide is NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The InChIKey is SVFCEQURIOZBMA-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H21ClN6O5S/c19-11-3-1-10(2-4-11)7-21-16-13-17(23-8-22-16)25(9-24-13)18-15(27)14(26)12(30-18)5-6-31(20,28)29/h1-4,8-9,12,14-15,18,26-27H,5-7H2,(H2,20,28,29)(H,21,22,23)/t12-,14-,15-,18-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide has a molecular weight of 468.92 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-[6-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide is sourced from PubChem (CID 58296249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).