9-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 60516
• Molecular Formular: C10H11N7O2S
• Molecular Mass: 293.30504
• Monoisotopic Mass: 293.06949363
• SMILES: c12c(n(c(=O)n(c1=O)C)C)n(cn2)Cc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)Cn1cnc2c1n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H11N7O2S/c1-15-7-6(8(18)16(2)10(15)19)12-4-17(7)3-5-13-14-9(11)20-5/h4H,3H2,1-2H3,(H2,11,14)
• InChIKey: QKDYPRKPEWPUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 9-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
• Synonyms: 9-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD18913056
• PubChem SID: 162026257
• PubChem CID: 6424862

CALCULATED PROPERTIES

• Acid pKa: 14.885093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1571707
• LogD (pH = 7.4): -1.156956
• Log P: -1.1569532
• Molar Refractivity: 71.966 cm^3
• Polarizability: 25.663927 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false