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

• ChemBase ID: 184749
• Molecular Formular: C20H24N6O3
• Molecular Mass: 396.44296
• Monoisotopic Mass: 396.19098866
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CCN1C[C@@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cn2
• InChI: InChI=1S/C20H24N6O3/c1-22-18-17(19(28)23(2)20(22)29)25(12-21-18)7-6-24-9-13-8-14(11-24)15-4-3-5-16(27)26(15)10-13/h3-5,12-14H,6-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: CCWSJFITBQNYMS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240659
• PubChem CID: 16396077

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.215362
• LogD (pH = 7.4): -1.4416972
• Log P: -0.6139762
• Molar Refractivity: 110.0852 cm^3
• Polarizability: 39.97376 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds