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

C27H31N7O6S — CID 146000884

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

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide (PubChem CID 146000884) has the molecular formula C27H31N7O6S and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide
• PubChem CID: 146000884
• Molecular Formula: C27H31N7O6S
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.21
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H31N7O6S/c1-19(2)14-33(41(39,40)22-10-8-21(9-11-22)34(37)38)15-25(35)23(12-20-6-4-3-5-7-20)31-26(36)16-32-18-30-24-13-28-17-29-27(24)32/h3-11,13,17-19,23,25,35H,12,14-16H2,1-2H3,(H,31,36)/t23-,25+/m0/s1
• InChIKey: BYDUBNSBVQUHPZ-UKILVPOCSA-N
• XLogP: 2.17
• TPSA: 173.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	2.17
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 N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide (CID 146000884) is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BYDUBNSBVQUHPZ-UKILVPOCSA-N. The full InChI is InChI=1S/C27H31N7O6S/c1-19(2)14-33(41(39,40)22-10-8-21(9-11-22)34(37)38)15-25(35)23(12-20-6-4-3-5-7-20)31-26(36)16-32-18-30-24-13-28-17-29-27(24)32/h3-11,13,17-19,23,25,35H,12,14-16H2,1-2H3,(H,31,36)/t23-,25+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide has a molecular weight of 581.66 g/mol, XLogP of 2.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-purin-9-ylacetamide is sourced from PubChem (CID 146000884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).