4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-oxo-6-[(2-oxo-2-propoxyethyl)amino]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxolan-3-yl benzoate

• ChemBase ID: 184733
• Molecular Formular: C34H32N4O10S
• Molecular Mass: 688.70368
• Monoisotopic Mass: 688.18391424
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)nc(c(=O)[nH]c1=S)NCC(=O)OCCC
• Canonical SMILES: CCCOC(=O)CNc1nn(c(=S)[nH]c1=O)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C34H32N4O10S/c1-2-18-44-25(39)19-35-28-29(40)36-34(49)38(37-28)30-27(48-33(43)23-16-10-5-11-17-23)26(47-32(42)22-14-8-4-9-15-22)24(46-30)20-45-31(41)21-12-6-3-7-13-21/h3-17,24,26-27,30H,2,18-20H2,1H3,(H,35,37)(H,36,40,49)
• InChIKey: RVVDXQKCGASQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-oxo-6-[(2-oxo-2-propoxyethyl)amino]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxolan-3-yl benzoate
• IUPAC Traditional name: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-oxo-6-[(2-oxo-2-propoxyethyl)amino]-3-sulfanylidene-4H-1,2,4-triazin-2-yl}oxolan-3-yl benzoate

Database IDs

• PubChem SID: 164240643
• PubChem CID: 3438251

CALCULATED PROPERTIES

• Acid pKa: 7.1506143
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.875226
• LogD (pH = 7.4): 5.4500523
• Log P: 5.8847284
• Molar Refractivity: 175.8589 cm^3
• Polarizability: 68.950714 Å^3
• Polar Surface Area: 171.16 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds