(1S,9S)-11-(2-{[4-hydroxy-5-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 204440
• 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)CCC(C)C)O
• Canonical SMILES: CC(CCc1c(O)nc([nH]c1=O)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C22H28N4O4S/c1-13(2)6-7-16-20(29)23-22(24-21(16)30)31-12-19(28)25-9-14-8-15(11-25)17-4-3-5-18(27)26(17)10-14/h3-5,13-15H,6-12H2,1-2H3,(H2,23,24,29,30)
• InChIKey: RRPZKGOVHLYLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-{[4-hydroxy-5-(3-methylbutyl)-6-oxo-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-5-(3-methylbutyl)-6-oxo-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: 164260350
• PubChem CID: 1427853

CALCULATED PROPERTIES

• Acid pKa: 7.718556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.734561
• LogD (pH = 7.4): 1.5668939
• Log P: 1.7371776
• Molar Refractivity: 131.3389 cm^3
• Polarizability: 45.723324 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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