7-{2-hydroxy-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase ID: 198285
• Molecular Formular: C21H27ClN6O4
• Molecular Mass: 462.92988
• Monoisotopic Mass: 462.17823105
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O.Cl
• Canonical SMILES: OC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C21H26N6O4.ClH/c1-23-19-18(20(30)24(2)21(23)31)26(12-22-19)11-15(28)10-25-7-13-6-14(9-25)16-4-3-5-17(29)27(16)8-13;/h3-5,12-15,28H,6-11H2,1-2H3;1H
• InChIKey: SGJYTTHUHJHFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-hydroxy-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC Traditional name: 7-{2-hydroxy-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propyl}-1,3-dimethylpurine-2,6-dione hydrochloride

Database IDs

• PubChem SID: 164254195
• PubChem CID: 52993842

CALCULATED PROPERTIES

• Acid pKa: 14.408253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.133853
• LogD (pH = 7.4): -2.385671
• Log P: -1.2443111
• Molar Refractivity: 116.0477 cm^3
• Polarizability: 42.465523 Å^3
• Polar Surface Area: 102.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds