methyl 1-[(2R,3R,4S,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)(13C)methyl](2,3,4,5-13C4)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 178917
• Molecular Formular: C30H25N3O9
• Molecular Mass: 576.49747419
• Monoisotopic Mass: 576.17585359
• SMILES: n1c(ncn1[13C@H]1[13C@@H]([13C@@H]([13C@H](O1)[13CH2]OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(n1)[13C@@H]1O[13C@@H]([13C@H]([13C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)[13CH2]OC(=O)c1ccccc1
• InChI: InChI=1S/C30H25N3O9/c1-38-30(37)25-31-18-33(32-25)26-24(42-29(36)21-15-9-4-10-16-21)23(41-28(35)20-13-7-3-8-14-20)22(40-26)17-39-27(34)19-11-5-2-6-12-19/h2-16,18,22-24,26H,17H2,1H3/t22-,23-,24-,26-/m1/s1/i17+1,22+1,23+1,24+1,26+1
• InChIKey: PUHIETBGRWTVIS-MKMCGQFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(2R,3R,4S,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)(^1^3C)methyl](2,3,4,5-^1^3C₄)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 1-[(2R,3R,4S,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)(^1^3C)methyl](2,3,4,5-^1^3C₄)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
• Synonyms: 1-(2,3,5-Tri-O-benzoyl-β-D-13C5-ribofuranosyl)-1,2,4-triazole-3-carboxylic Acid Methyl Ester

Database IDs

• PubChem SID: 164234827
• PubChem CID: 71752689

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.7359247
• LogD (pH = 7.4): 5.7359247
• Log P: 5.7359247
• Molar Refractivity: 156.9873 cm^3
• Polarizability: 56.491833 Å^3
• Polar Surface Area: 145.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: Off-White Foam