(1S,9S)-11-{2-[(4-hydroxy-6-oxo-5-pentyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 205328
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)CCCCC)O
• Canonical SMILES: CCCCCc1c(O)nc([nH]c1=O)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H28N4O4S/c1-2-3-4-6-16-20(29)23-22(24-21(16)30)31-13-19(28)25-10-14-9-15(12-25)17-7-5-8-18(27)26(17)11-14/h5,7-8,14-15H,2-4,6,9-13H2,1H3,(H2,23,24,29,30)
• InChIKey: ZCWPVYQMEIXSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{2-[(4-hydroxy-6-oxo-5-pentyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{2-[(4-hydroxy-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164261238
• PubChem CID: 16401345

CALCULATED PROPERTIES

• Acid pKa: 7.718647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8921111
• LogD (pH = 7.4): 1.724473
• Log P: 1.8947272
• Molar Refractivity: 131.3913 cm^3
• Polarizability: 45.723324 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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