1,3,7-trimethyl-8-({2-[(2-oxo-2H-chromen-7-yl)oxy]ethyl}sulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 193296
• Molecular Formular: C19H18N4O5S
• Molecular Mass: 414.43502
• Monoisotopic Mass: 414.0997907
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)SCCOc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCCSc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C19H18N4O5S/c1-21-15-16(22(2)19(26)23(3)17(15)25)20-18(21)29-9-8-27-12-6-4-11-5-7-14(24)28-13(11)10-12/h4-7,10H,8-9H2,1-3H3
• InChIKey: KSFAEIJYEQCPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-8-({2-[(2-oxo-2H-chromen-7-yl)oxy]ethyl}sulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3,7-trimethyl-8-({2-[(2-oxochromen-7-yl)oxy]ethyl}sulfanyl)purine-2,6-dione

Database IDs

• PubChem SID: 164249206
• PubChem CID: 3803875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9612995
• LogD (pH = 7.4): 1.9612995
• Log P: 1.9612995
• Molar Refractivity: 108.3094 cm^3
• Polarizability: 40.24301 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds