Methyl 1-ribofuranosyl-1,2,4-triazole-3-carboxamidate
Basic information
- CAS
120362-25-6- Standard SMILES
COC(=N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1- InChIKey
NQLCRNIYNCQQET-MWKIOEHESA-N- Molecular formula
- C9H14N4O5
- Average molar mass
- 258.23 g/mol
- Monoisotopic mass
- 258.09641955
Overview
RN & structure given in first source
Names & identifiers
- Preferred name
- Methyl 1-ribofuranosyl-1,2,4-triazole-3-carboxamidate
- IUPAC
- methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidate
- English name
- methyl 1-ribofuranosyl-1,2,4-triazole-3-carboxamidate
- Molecular formula
- C9H14N4O5
- Molecular weight
- 258.23
Names & synonyms
MRTC120362-25-6Methyl 1-ribofuranosyl-1,2,4-triazole-3-carboxamidateRefChem:157156methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidateNQLCRNIYNCQQET-MWKIOEHESA-NCHEMBL400748SCHEMBL1200223DTXSID10923357Methyl 1-pentofuranosyl-1H-1,2,4-triazole-3-carboximidateMethyl 1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidateMethyl-1-(beta-D-ribofuranosyl)[1,2,4]triazole-3-carboximidate
Show more names
1H-1,2,4-Triazole-3-carboximidic acid, 1-β-D-ribofuranosyl-, methyl ester
1H-1,2,4-Triazole-3-carboximidic acid, 1-beta-D-ribofuranosyl-, methyl ester1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-[1,2,4]triazole-3-carboximidic acid methyl estermethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboximidate
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 150 · 150-153 °C
- Boiling point
- 526.7 · 526.7±60.0 °C(Predicted)
- Density
- 1.82 · 1.82±0.1 g/cm3(Predicted)
- pka
- 12.94 · 12.94±0.70(Predicted)
Related reactions
1 records
Compound notes
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