Azaribine

C₁₄H₁₇N₃O₉ — CID 16574

About Azaribine

Azaribine (PubChem CID 16574) has the molecular formula C₁₄H₁₇N₃O₉ and a molecular weight of 371.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: Azaribine
• PubChem CID: 16574
• Molecular Formula: C₁₄H₁₇N₃O₉
• Molecular Weight: 371.30 g/mol
• Exact Mass: 371.10
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1
• InChIKey: QQOBRRFOVWGIMD-OJAKKHQRSA-N
• XLogP: -1.74
• TPSA: 155.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.30
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Azaribine?

The IUPAC name of Azaribine (CID 16574) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for Azaribine?

The canonical SMILES for Azaribine is CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of Azaribine?

The InChIKey is QQOBRRFOVWGIMD-OJAKKHQRSA-N. The full InChI is InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1.

What are the key properties of Azaribine?

Azaribine has a molecular weight of 371.30 g/mol, XLogP of -1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Azaribine is sourced from PubChem (CID 16574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16574 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 27 — approved-drug record (CC BY-SA 4.0)

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