2-amino-4-benzyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

• ChemBase ID: 122394
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)Cc1ccccc1
• Canonical SMILES: Nc1sc2c(n1)n(Cc1ccccc1)c(=O)[nH]c2=O
• InChI: InChI=1S/C12H10N4O2S/c13-11-14-9-8(19-11)10(17)15-12(18)16(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14)(H,15,17,18)
• InChIKey: NWGOBQTTXWLNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-benzyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• IUPAC Traditional name: 2-amino-4-benzyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• Synonyms: 2-amino-4-benzylthiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

Database IDs

• PubChem SID: 162216747
• PubChem CID: 1509915

CALCULATED PROPERTIES

• Acid pKa: 8.902002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5763304
• LogD (pH = 7.4): 1.5631968
• Log P: 1.5765005
• Molar Refractivity: 70.9843 cm^3
• Polarizability: 25.934153 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true