9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene

C19H23N5O8 — CID 162081373

About 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene (PubChem CID 162081373) has the molecular formula C19H23N5O8 and a molecular weight of 449.42 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene.

Molecular Properties

• Compound Name: 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene
• PubChem CID: 162081373
• Molecular Formula: C19H23N5O8
• Molecular Weight: 449.42 g/mol
• Exact Mass: 449.15
• IUPAC Name: 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene
• SMILES: COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21.O=[N+]([O-])c1ccccc1
• InChI: InChI=1S/C13H18N4O6.C6H5NO2/c1-21-2-3-22-10-9(19)7(4-18)23-13(10)17-6-16-8-11(17)14-5-15-12(8)20;8-7(9)6-4-2-1-3-5-6/h5-7,9-10,13,18-19H,2-4H2,1H3,(H,14,15,20);1-5H/t7-,9-,10-,13-;/m1./s1
• InChIKey: ZCJSAEHUZGDJQN-AZUPYXJKSA-N
• XLogP: -0.00
• TPSA: 174.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.42
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene?

The IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene (CID 162081373) is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene.

What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene?

The canonical SMILES for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene is COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21.O=[N+]([O-])c1ccccc1.

What is the InChIKey of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene?

The InChIKey is ZCJSAEHUZGDJQN-AZUPYXJKSA-N. The full InChI is InChI=1S/C13H18N4O6.C6H5NO2/c1-21-2-3-22-10-9(19)7(4-18)23-13(10)17-6-16-8-11(17)14-5-15-12(8)20;8-7(9)6-4-2-1-3-5-6/h5-7,9-10,13,18-19H,2-4H2,1H3,(H,14,15,20);1-5H/t7-,9-,10-,13-;/m1./s1.

What are the key properties of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene?

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene has a molecular weight of 449.42 g/mol, XLogP of -0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene is sourced from PubChem (CID 162081373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).