[(2R,3S,4R,5R)-5-{5-[(carbamoylmethyl)amino]-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl}-3,4-dihydroxyoxolan-2-yl]methyl benzoate

• ChemBase ID: 192700
• Molecular Formular: C17H19N5O7
• Molecular Mass: 405.36206
• Monoisotopic Mass: 405.12844797
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)c2ccccc2)O)O)c(=O)nc(cn1)NCC(=O)N
• Canonical SMILES: NC(=O)CNc1cnn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC(=O)c1ccccc1
• InChI: InChI=1S/C17H19N5O7/c18-11(23)6-19-12-7-20-22(17(27)21-12)15-14(25)13(24)10(29-15)8-28-16(26)9-4-2-1-3-5-9/h1-5,7,10,13-15,24-25H,6,8H2,(H2,18,23)(H,19,21,27)/t10-,13-,14-,15-/m1/s1
• InChIKey: MCSXIDYLWUHXSZ-JUDXGUMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-5-{5-[(carbamoylmethyl)amino]-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl}-3,4-dihydroxyoxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3S,4R,5R)-5-{5-[(carbamoylmethyl)amino]-3-oxo-1,2,4-triazin-2-yl}-3,4-dihydroxyoxolan-2-yl]methyl benzoate

Database IDs

• PubChem SID: 164248610
• PubChem CID: 14550535

CALCULATED PROPERTIES

• Acid pKa: 12.522674
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.3303522
• LogD (pH = 7.4): -1.3303343
• Log P: -1.3303307
• Molar Refractivity: 95.1008 cm^3
• Polarizability: 37.08346 Å^3
• Polar Surface Area: 176.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds