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

• ChemBase ID: 194541
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(cn2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N6O3/c1-21-17-16(18(27)22(2)19(21)28)24(10-20-17)11-23-7-12-6-13(9-23)14-4-3-5-15(26)25(14)8-12/h3-5,10,12-13H,6-9,11H2,1-2H3
• InChIKey: RGFYJVPOOIFGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250451
• PubChem CID: 7000882

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.045384
• LogD (pH = 7.4): -1.2744839
• Log P: -0.50387526
• Molar Refractivity: 104.8947 cm^3
• Polarizability: 38.218563 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds