4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide

C33H34N8O6 — CID 11734889

About 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide

4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide (PubChem CID 11734889) has the molecular formula C33H34N8O6 and a molecular weight of 638.69 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide
• PubChem CID: 11734889
• Molecular Formula: C33H34N8O6
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.26
• IUPAC Name: 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide
• SMILES: O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H34N8O6/c42-28-26(16-35-32(44)20-12-13-24(25(14-20)41(45)46)39-22-9-2-3-10-22)47-33(29(28)43)40-18-38-27-30(36-17-37-31(27)40)34-15-21-8-5-7-19-6-1-4-11-23(19)21/h1,4-8,11-14,17-18,22,26,28-29,33,39,42-43H,2-3,9-10,15-16H2,(H,35,44)(H,34,36,37)/t26-,28-,29-,33-/m1/s1
• InChIKey: CNBCWKBOSIMZQY-QBVBFOPXSA-N
• XLogP: 3.90
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide?

The IUPAC name of 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide (CID 11734889) is 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide.

What is the SMILES notation for 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide?

The canonical SMILES for 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide is O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide?

The InChIKey is CNBCWKBOSIMZQY-QBVBFOPXSA-N. The full InChI is InChI=1S/C33H34N8O6/c42-28-26(16-35-32(44)20-12-13-24(25(14-20)41(45)46)39-22-9-2-3-10-22)47-33(29(28)43)40-18-38-27-30(36-17-37-31(27)40)34-15-21-8-5-7-19-6-1-4-11-23(19)21/h1,4-8,11-14,17-18,22,26,28-29,33,39,42-43H,2-3,9-10,15-16H2,(H,35,44)(H,34,36,37)/t26-,28-,29-,33-/m1/s1.

What are the key properties of 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide?

4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 638.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 11734889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).