[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

C11H13N3O6 — CID 14076690

IUPAC[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13N3O6/c1-5(15)19-3-7-8(16)9(17)11(20-7)14-4-13-6(2-12)10(14)18/h4,7-9,11,16-18H,3H2,1H3/t7-,8-,9-,11-/m1/s1
InChIKeyKHKFVKXDIVKYQW-TURQNECASA-N
MW283.24 g/mol
LogP-1.36
Rot. Bonds3

About [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 14076690) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID14076690
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13N3O6/c1-5(15)19-3-7-8(16)9(17)11(20-7)14-4-13-6(2-12)10(14)18/h4,7-9,11,16-18H,3H2,1H3/t7-,8-,9-,11-/m1/s1
InChIKeyKHKFVKXDIVKYQW-TURQNECASA-N
XLogP-1.36
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-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

Related Compounds

[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
CID 153301322
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate
CID 22807407
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile
CID 3006680
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 159068153
[5-(3-cyano-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 14443577
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
CID 46876980
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl acetate
CID 58834051
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 14076690) is [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is KHKFVKXDIVKYQW-TURQNECASA-N. The full InChI is InChI=1S/C11H13N3O6/c1-5(15)19-3-7-8(16)9(17)11(20-7)14-4-13-6(2-12)10(14)18/h4,7-9,11,16-18H,3H2,1H3/t7-,8-,9-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 283.24 g/mol, XLogP of -1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 14076690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).