3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid

C27H25ClN6O6S — CID 168894618

About 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid

3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid (PubChem CID 168894618) has the molecular formula C27H25ClN6O6S and a molecular weight of 597.05 g/mol. Its IUPAC name is 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid
• PubChem CID: 168894618
• Molecular Formula: C27H25ClN6O6S
• Molecular Weight: 597.05 g/mol
• Exact Mass: 596.12
• IUPAC Name: 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid
• SMILES: CNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(S(=O)(=O)O)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H25ClN6O6S/c1-29-27(37)19-12-20(24(36)23(19)35)34-14-31-22-25(30-13-16-5-2-6-17(28)10-16)32-21(33-26(22)34)9-8-15-4-3-7-18(11-15)41(38,39)40/h2-7,10-11,14,19-20,23-24,35-36H,12-13H2,1H3,(H,29,37)(H,30,32,33)(H,38,39,40)/t19-,20+,23+,24-/m0/s1
• InChIKey: VPWAVYLVJFSGCZ-TYJFDUFHSA-N
• XLogP: 1.77
• TPSA: 179.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.05
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid?

The IUPAC name of 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid (CID 168894618) is 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid.

What is the SMILES notation for 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid?

The canonical SMILES for 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid is CNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(S(=O)(=O)O)c4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid?

The InChIKey is VPWAVYLVJFSGCZ-TYJFDUFHSA-N. The full InChI is InChI=1S/C27H25ClN6O6S/c1-29-27(37)19-12-20(24(36)23(19)35)34-14-31-22-25(30-13-16-5-2-6-17(28)10-16)32-21(33-26(22)34)9-8-15-4-3-7-18(11-15)41(38,39)40/h2-7,10-11,14,19-20,23-24,35-36H,12-13H2,1H3,(H,29,37)(H,30,32,33)(H,38,39,40)/t19-,20+,23+,24-/m0/s1.

What are the key properties of 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid?

3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid has a molecular weight of 597.05 g/mol, XLogP of 1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid is sourced from PubChem (CID 168894618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).