methyl 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetate

• ChemBase ID: 115374
• Molecular Formular: C10H12N4O4S
• Molecular Mass: 284.29168
• Monoisotopic Mass: 284.05792588
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H12N4O4S/c1-13-7-6(8(16)14(2)10(13)17)11-9(12-7)19-4-5(15)18-3/h4H2,1-3H3,(H,11,12)
• InChIKey: IPKBUECCHPXQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetate
• Synonyms: methyl [(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio]acetate

Database IDs

• MDL Number: MFCD02594852
• PubChem SID: 162100059
• PubChem CID: 855552

CALCULATED PROPERTIES

• Acid pKa: 6.083332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23135914
• LogD (pH = 7.4): -0.93236804
• Log P: -0.14431104
• Molar Refractivity: 68.168 cm^3
• Polarizability: 25.560112 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.27094

Product Information

• Purity: 95+%