[3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C13H14N8O4 — CID 3748773

IUPAC[3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc(-n3cncn3)nc2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C13H14N8O4/c1-8(22)24-5-10-9(18-19-14)4-12(25-10)20-3-2-11(17-13(20)23)21-7-15-6-16-21/h2-3,6-7,9-10,12H,4-5H2,1H3
InChIKeySGSTZVCBHMEELE-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.35
Rot. Bonds5

About [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 3748773) has the molecular formula C13H14N8O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID3748773
Molecular FormulaC13H14N8O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name[3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc(-n3cncn3)nc2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C13H14N8O4/c1-8(22)24-5-10-9(18-19-14)4-12(25-10)20-3-2-11(17-13(20)23)21-7-15-6-16-21/h2-3,6-7,9-10,12H,4-5H2,1H3
InChIKeySGSTZVCBHMEELE-UHFFFAOYSA-N
XLogP0.35
TPSA149.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 3748773) is [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2ccc(-n3cncn3)nc2=O)CC1N=[N+]=[N-].
What is the InChIKey of [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is SGSTZVCBHMEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O4/c1-8(22)24-5-10-9(18-19-14)4-12(25-10)20-3-2-11(17-13(20)23)21-7-15-6-16-21/h2-3,6-7,9-10,12H,4-5H2,1H3.
What are the key properties of [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 346.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 3748773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).