(1R,9S)-11-({5-[(6-hydroxy-3-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(3-methyl-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: 200830
• Molecular Formular: C30H32N6O6S2
• Molecular Mass: 636.74168
• Monoisotopic Mass: 636.18247477
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])C)C(c1c(=O)n(c(=S)[nH]c1O)C)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)C)c1c([O-])[nH]c(=S)n(c1=O)C
• InChI: InChI=1S/C30H32N6O6S2/c1-33-27(40)23(25(38)31-29(33)43)22(24-26(39)32-30(44)34(2)28(24)41)16-7-8-20(42-3)18(10-16)14-35-11-15-9-17(13-35)19-5-4-6-21(37)36(19)12-15/h4-8,10,15,17,22,38-39H,9,11-14H2,1-3H3,(H,31,43)(H,32,44)
• InChIKey: WNPVZKNRZLZJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-({5-[(6-hydroxy-3-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(3-methyl-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-[(4-hydroxy-1-methyl-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl)(1-methyl-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: 164256740
• PubChem CID: 16399724

CALCULATED PROPERTIES

• Acid pKa: 6.7311444
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.1999559
• LogD (pH = 7.4): -0.4736322
• Log P: -0.38673878
• Molar Refractivity: 216.0334 cm^3
• Polarizability: 65.811035 Å^3
• Polar Surface Area: 141.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds