[(2S,3S,4S)-3,4-bis(acetyloxy)-5-(4-benzyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 187365
• Molecular Formular: C21H23N3O9
• Molecular Mass: 461.42202
• Monoisotopic Mass: 461.14342933
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)c(=O)n(c(=O)cn1)Cc1ccccc1
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC1n1ncc(=O)n(c1=O)Cc1ccccc1)COC(=O)C
• InChI: InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3/t16-,18-,19-,20?/m0/s1
• InChIKey: QCGYEFHYQACXPY-SWYNNERLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4S)-3,4-bis(acetyloxy)-5-(4-benzyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4S)-3,4-bis(acetyloxy)-5-(4-benzyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164243275
• PubChem CID: 16396807

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8795199
• LogD (pH = 7.4): 0.8795199
• Log P: 0.8795199
• Molar Refractivity: 107.582 cm^3
• Polarizability: 42.89604 Å^3
• Polar Surface Area: 141.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds