2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide

C27H30ClN7O6S — CID 146000181

About 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide

2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (PubChem CID 146000181) has the molecular formula C27H30ClN7O6S and a molecular weight of 616.10 g/mol. Its IUPAC name is 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 146000181
• Molecular Formula: C27H30ClN7O6S
• Molecular Weight: 616.10 g/mol
• Exact Mass: 615.17
• IUPAC Name: 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(Cl)ncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H30ClN7O6S/c1-18(2)13-34(42(40,41)21-10-8-20(9-11-21)35(38)39)14-23(36)22(12-19-6-4-3-5-7-19)32-24(37)15-33-17-31-25-26(28)29-16-30-27(25)33/h3-11,16-18,22-23,36H,12-15H2,1-2H3,(H,32,37)/t22-,23+/m0/s1
• InChIKey: YQDWJKLCNQCHDP-XZOQPEGZSA-N
• XLogP: 2.82
• TPSA: 173.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.10
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (CID 146000181) is 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(Cl)ncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is YQDWJKLCNQCHDP-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H30ClN7O6S/c1-18(2)13-34(42(40,41)21-10-8-20(9-11-21)35(38)39)14-23(36)22(12-19-6-4-3-5-7-19)32-24(37)15-33-17-31-25-26(28)29-16-30-27(25)33/h3-11,16-18,22-23,36H,12-15H2,1-2H3,(H,32,37)/t22-,23+/m0/s1.

What are the key properties of 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 616.10 g/mol, XLogP of 2.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloropurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 146000181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).