(2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C21H28N6O6 — CID 89445365

About (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 89445365) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 89445365
• Molecular Formula: C21H28N6O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.21
• IUPAC Name: (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• SMILES: CC(COCN1CN([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c21)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H28N6O6/c1-13(6-14-4-2-3-5-15(14)27(30)31)9-32-12-25-11-26(18-7-16(29)17(8-28)33-18)21-19(25)20(22)23-10-24-21/h2-5,10,13,16-18,28-29H,6-9,11-12H2,1H3,(H2,22,23,24)/t13?,16?,17-,18-/m1/s1
• InChIKey: IDZRXNVDHAZWLA-BLYBZDDLSA-N
• XLogP: 0.87
• TPSA: 160.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	0.87
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 (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 89445365) is (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is CC(COCN1CN([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c21)Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is IDZRXNVDHAZWLA-BLYBZDDLSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-13(6-14-4-2-3-5-15(14)27(30)31)9-32-12-25-11-26(18-7-16(29)17(8-28)33-18)21-19(25)20(22)23-10-24-21/h2-5,10,13,16-18,28-29H,6-9,11-12H2,1H3,(H2,22,23,24)/t13?,16?,17-,18-/m1/s1.

What are the key properties of (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

(2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 460.49 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 89445365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).