2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one

C26H21N7O5 — CID 137219737

About 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one

2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one (PubChem CID 137219737) has the molecular formula C26H21N7O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one
• PubChem CID: 137219737
• Molecular Formula: C26H21N7O5
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(Nc3ccc4ccc5ccc([N+](=O)[O-])c6ccc3c4c56)n2[C@H]2CC[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C26H21N7O5/c27-25-30-23-22(24(35)31-25)29-26(32(23)19-10-5-14(11-34)38-19)28-17-8-3-12-1-2-13-4-9-18(33(36)37)16-7-6-15(17)20(12)21(13)16/h1-4,6-9,14,19,34H,5,10-11H2,(H,28,29)(H3,27,30,31,35)/t14-,19+/m0/s1
• InChIKey: QZSUHMKZOKSFMG-IFXJQAMLSA-N
• XLogP: 3.92
• TPSA: 174.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one (CID 137219737) is 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one is Nc1nc2c(nc(Nc3ccc4ccc5ccc([N+](=O)[O-])c6ccc3c4c56)n2[C@H]2CC[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one?

The InChIKey is QZSUHMKZOKSFMG-IFXJQAMLSA-N. The full InChI is InChI=1S/C26H21N7O5/c27-25-30-23-22(24(35)31-25)29-26(32(23)19-10-5-14(11-34)38-19)28-17-8-3-12-1-2-13-4-9-18(33(36)37)16-7-6-15(17)20(12)21(13)16/h1-4,6-9,14,19,34H,5,10-11H2,(H,28,29)(H3,27,30,31,35)/t14-,19+/m0/s1.

What are the key properties of 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one?

2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one has a molecular weight of 511.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 137219737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).