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

C10H12N8O4 — CID 136626135

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

2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136626135) has the molecular formula C10H12N8O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136626135
• Molecular Formula: C10H12N8O4
• Molecular Weight: 308.26 g/mol
• Exact Mass: 308.10
• IUPAC Name: 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: [N-]=[N+]=NC1C(O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C10H12N8O4/c11-10-14-7-5(8(21)15-10)13-2-18(7)9-4(16-17-12)6(20)3(1-19)22-9/h2-4,6,9,19-20H,1H2,(H3,11,14,15,21)/t3-,4?,6?,9-/m1/s1
• InChIKey: PHGQZPFEHQOLJM-CXIWTZSBSA-N
• XLogP: -1.37
• TPSA: 188.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.26
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136626135) is 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=NC1C(O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is PHGQZPFEHQOLJM-CXIWTZSBSA-N. The full InChI is InChI=1S/C10H12N8O4/c11-10-14-7-5(8(21)15-10)13-2-18(7)9-4(16-17-12)6(20)3(1-19)22-9/h2-4,6,9,19-20H,1H2,(H3,11,14,15,21)/t3-,4?,6?,9-/m1/s1.

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

2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 308.26 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136626135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).