N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide

C22H26N6O7 — CID 131885644

About N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide (PubChem CID 131885644) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
• PubChem CID: 131885644
• Molecular Formula: C22H26N6O7
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
• InChI: InChI=1S/C22H26N6O7/c1-12(2)20(31)25-22-24-19-18(23-11-27(19)17-9-15(30)16(10-29)35-17)21(26-22)34-8-7-13-3-5-14(6-4-13)28(32)33/h3-6,11-12,15-17,29-30H,7-10H2,1-2H3,(H,24,25,26,31)/t15-,16+,17+/m0/s1
• InChIKey: LJCIZKLYRPZBHU-GVDBMIGSSA-N
• XLogP: 1.59
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide (CID 131885644) is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?

The InChIKey is LJCIZKLYRPZBHU-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H26N6O7/c1-12(2)20(31)25-22-24-19-18(23-11-27(19)17-9-15(30)16(10-29)35-17)21(26-22)34-8-7-13-3-5-14(6-4-13)28(32)33/h3-6,11-12,15-17,29-30H,7-10H2,1-2H3,(H,24,25,26,31)/t15-,16+,17+/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide has a molecular weight of 486.49 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 131885644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).