Azaribin

C14H17N3O9 — CID 249187

IUPAC[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C
InChIInChI=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)
InChIKeyQQOBRRFOVWGIMD-UHFFFAOYSA-N
MW371.30 g/mol
LogP-0.20
Rot. Bonds8

About Azaribin

Azaribin (PubChem CID 249187) has the molecular formula C14H17N3O9 and a molecular weight of 371.30 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound NameAzaribin
PubChem CID249187
Molecular FormulaC14H17N3O9
Molecular Weight371.30 g/mol
Exact Mass371.10
IUPAC Name[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C
InChIInChI=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)
InChIKeyQQOBRRFOVWGIMD-UHFFFAOYSA-N
XLogP-0.20
TPSA150.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity662

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Azaribin?
The IUPAC name of Azaribin (CID 249187) is [3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for Azaribin?
The canonical SMILES for Azaribin is CC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C.
What is the InChIKey of Azaribin?
The InChIKey is QQOBRRFOVWGIMD-UHFFFAOYSA-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).
What are the key properties of Azaribin?
Azaribin has a molecular weight of 371.30 g/mol, XLogP of -0.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Azaribin is sourced from PubChem (CID 249187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).