4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide

C31H30N8O6 — CID 10393959

About 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide (PubChem CID 10393959) has the molecular formula C31H30N8O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide
• PubChem CID: 10393959
• Molecular Formula: C31H30N8O6
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.23
• IUPAC Name: 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide
• SMILES: O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(NC2CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H30N8O6/c40-14-24-27(41)25(37-30(42)18-8-11-22(36-20-9-10-20)23(12-18)39(43)44)31(45-24)38-16-35-26-28(33-15-34-29(26)38)32-13-19-6-3-5-17-4-1-2-7-21(17)19/h1-8,11-12,15-16,20,24-25,27,31,36,40-41H,9-10,13-14H2,(H,37,42)(H,32,33,34)/t24-,25-,27-,31-/m1/s1
• InChIKey: LYYQJHXCIHPYNI-VLVHCFGSSA-N
• XLogP: 3.12
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	3.12
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-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide?

The IUPAC name of 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide (CID 10393959) is 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide.

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

The canonical SMILES for 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide is O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(NC2CC2)c([N+](=O)[O-])c1.

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

The InChIKey is LYYQJHXCIHPYNI-VLVHCFGSSA-N. The full InChI is InChI=1S/C31H30N8O6/c40-14-24-27(41)25(37-30(42)18-8-11-22(36-20-9-10-20)23(12-18)39(43)44)31(45-24)38-16-35-26-28(33-15-34-29(26)38)32-13-19-6-3-5-17-4-1-2-7-21(17)19/h1-8,11-12,15-16,20,24-25,27,31,36,40-41H,9-10,13-14H2,(H,37,42)(H,32,33,34)/t24-,25-,27-,31-/m1/s1.

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

4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide has a molecular weight of 610.63 g/mol, XLogP of 3.12, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 10393959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).