[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxan-2-yl]methyl acetate

• ChemBase ID: 187410
• Molecular Formular: C25H28N4O14
• Molecular Mass: 608.50822
• Monoisotopic Mass: 608.1602016
• SMILES: n1(C2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c(=O)n(c(=O)cn1)Cc1cc([N+](=O)[O-])c(cc1)OC
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])Cn1c(=O)cnn(c1=O)C1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H28N4O14/c1-12(30)39-11-19-21(40-13(2)31)22(41-14(3)32)23(42-15(4)33)24(43-19)28-25(35)27(20(34)9-26-28)10-16-6-7-18(38-5)17(8-16)29(36)37/h6-9,19,21-24H,10-11H2,1-5H3/t19-,21-,22+,23-,24?/m1/s1
• InChIKey: FQDBJBNMFAUXJY-KKEQRHKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164243320
• PubChem CID: 16396815

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 0.47262326
• LogD (pH = 7.4): 0.47262326
• Log P: 0.47262326
• Molar Refractivity: 136.4839 cm^3
• Polarizability: 53.87636 Å^3
• Polar Surface Area: 222.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds