(1R,9S)-11-({5-[(3-ethyl-6-hydroxy-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(3-ethyl-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-methoxyphenyl}methyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-ium

• ChemBase ID: 186697
• Molecular Formular: C32H36N6O6S2
• Molecular Mass: 664.79484
• Monoisotopic Mass: 664.2137749
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])CC)C(c1c(=O)n(c(=S)[nH]c1O)CC)c1cc(C[NH+]2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(c1c(O)[nH]c(=S)n(c1=O)CC)c1c([O-])[nH]c(=S)n(c1=O)CC
• InChI: InChI=1S/C32H36N6O6S2/c1-4-36-29(42)25(27(40)33-31(36)45)24(26-28(41)34-32(46)37(5-2)30(26)43)18-9-10-22(44-3)20(12-18)16-35-13-17-11-19(15-35)21-7-6-8-23(39)38(21)14-17/h6-10,12,17,19,24,40-41H,4-5,11,13-16H2,1-3H3,(H,33,45)(H,34,46)
• InChIKey: BOCRQMQZPPQTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-({5-[(3-ethyl-6-hydroxy-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(3-ethyl-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-methoxyphenyl}methyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium
• IUPAC Traditional name: (1R,9S)-11-({5-[(1-ethyl-4-hydroxy-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl)(1-ethyl-4-oxido-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl)methyl]-2-methoxyphenyl}methyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium

Database IDs

• PubChem SID: 164242607
• PubChem CID: 16396642

CALCULATED PROPERTIES

• Acid pKa: 6.789194
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.48871535
• LogD (pH = 7.4): 0.31037885
• Log P: 0.37212574
• Molar Refractivity: 225.5306 cm^3
• Polarizability: 69.48481 Å^3
• Polar Surface Area: 141.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds