2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C10H12N8O3 — CID 135433653

About 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135433653) has the molecular formula C10H12N8O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135433653
• Molecular Formula: C10H12N8O3
• Molecular Weight: 292.26 g/mol
• Exact Mass: 292.10
• IUPAC Name: 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
• InChI: InChI=1S/C10H12N8O3/c11-10-14-8-7(9(20)15-10)13-3-18(8)6-1-4(16-17-12)5(2-19)21-6/h3-6,19H,1-2H2,(H3,11,14,15,20)/t4-,5+,6+/m0/s1
• InChIKey: HETOJIJPBJGZFJ-KVQBGUIXSA-N
• XLogP: -0.34
• TPSA: 167.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.26
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135433653) is 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.

What is the InChIKey of 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is HETOJIJPBJGZFJ-KVQBGUIXSA-N. The full InChI is InChI=1S/C10H12N8O3/c11-10-14-8-7(9(20)15-10)13-3-18(8)6-1-4(16-17-12)5(2-19)21-6/h3-6,19H,1-2H2,(H3,11,14,15,20)/t4-,5+,6+/m0/s1.

What are the key properties of 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 292.26 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135433653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).