(1S,9R)-11-{2-[(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; acetic acid

• ChemBase ID: 186031
• Molecular Formular: C19H22N4O6S
• Molecular Mass: 434.46618
• Monoisotopic Mass: 434.12600544
• SMILES: n12c([C@H]3CN(C(=O)CSc4nc(cc(=O)[nH]4)O)C[C@@H](C2)C3)cccc1=O.C(=O)(O)C
• Canonical SMILES: Oc1nc(SCC(=O)N2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)[nH]c(=O)c1.CC(=O)O
• InChI: InChI=1S/C17H18N4O4S.C2H4O2/c22-13-5-14(23)19-17(18-13)26-9-16(25)20-6-10-4-11(8-20)12-2-1-3-15(24)21(12)7-10;1-2(3)4/h1-3,5,10-11H,4,6-9H2,(H2,18,19,22,23);1H3,(H,3,4)
• InChIKey: SCRCXLMPSZJRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(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; acetic acid
• IUPAC Traditional name: (1S,9R)-11-{2-[(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; acetic acid

Database IDs

• PubChem SID: 164241941
• PubChem CID: 44660346

CALCULATED PROPERTIES

• Acid pKa: 7.6110134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28244716
• LogD (pH = 7.4): -0.48725563
• Log P: -0.27909794
• Molar Refractivity: 108.6302 cm^3
• Polarizability: 36.566463 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: 2 Rotamers 1:1
• Classification: Derivatives & analogs of Natural Compounds