(1R,9S)-11-{2-[(4-hydroxy-1-methyl-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: 194201
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: c1(nc(cc(=O)n1C)O)SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Oc1cc(=O)n(c(n1)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C18H20N4O4S/c1-20-16(25)6-14(23)19-18(20)27-10-17(26)21-7-11-5-12(9-21)13-3-2-4-15(24)22(13)8-11/h2-4,6,11-12,23H,5,7-10H2,1H3
• InChIKey: RXNGTNAXCVPHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-{2-[(4-hydroxy-1-methyl-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,9S)-11-{2-[(4-hydroxy-1-methyl-6-oxopyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164250111
• PubChem CID: 16398263

CALCULATED PROPERTIES

• Acid pKa: 7.6477737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05850044
• LogD (pH = 7.4): -0.24992791
• Log P: -0.055421878
• Molar Refractivity: 113.5269 cm^3
• Polarizability: 38.395756 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds