(1R,9R)-11-{2-[(5-benzyl-4-hydroxy-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: 191469
• Molecular Formular: C24H24N4O4S
• Molecular Mass: 464.53676
• Monoisotopic Mass: 464.15182627
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)Cc1ccccc1)O
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)CSc1nc(O)c(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O4S/c29-20-8-4-7-19-17-9-16(12-28(19)20)11-27(13-17)21(30)14-33-24-25-22(31)18(23(32)26-24)10-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H2,25,26,31,32)/t16?,17-/m1/s1
• InChIKey: ZLKMMIWPGWHPAG-ZYMOGRSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-{2-[(5-benzyl-4-hydroxy-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: (1R,9R)-11-{2-[(5-benzyl-4-hydroxy-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: 164247379
• PubChem CID: 16397666

CALCULATED PROPERTIES

• Acid pKa: 7.5946946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6913483
• LogD (pH = 7.4): 1.4803783
• Log P: 1.6948252
• Molar Refractivity: 137.6833 cm^3
• Polarizability: 47.933067 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers 1:1
• Classification: Derivatives & analogs of Natural Compounds