7-butyl-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 30303
• Molecular Formular: C11H16N4O2S
• Molecular Mass: 268.33534
• Monoisotopic Mass: 268.09939677
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)S)CCCC
• Canonical SMILES: CCCCn1c(S)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H16N4O2S/c1-4-5-6-15-7-8(12-10(15)18)13(2)11(17)14(3)9(7)16/h4-6H2,1-3H3,(H,12,18)
• InChIKey: KACXGTLTRSDZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butyl-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-butyl-1,3-dimethyl-8-sulfanylpurine-2,6-dione
• Synonyms: 7-Butyl-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

Database IDs

• CAS Number: 436094-92-7
• MDL Number: MFCD03079576
• PubChem SID: 160993610
• PubChem CID: 3148826

CALCULATED PROPERTIES

• Acid pKa: 7.73933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5533086
• LogD (pH = 7.4): 1.3994021
• Log P: 1.5557106
• Molar Refractivity: 71.1879 cm^3
• Polarizability: 26.403484 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false