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

• ChemBase ID: 122396
• Molecular Formular: C12H10N4O3S
• Molecular Mass: 290.2978
• Monoisotopic Mass: 290.0473612
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]c(=O)c2c1nc(s2)N
• InChI: InChI=1S/C12H10N4O3S/c1-19-7-4-2-3-6(5-7)16-9-8(20-11(13)14-9)10(17)15-12(16)18/h2-5H,1H3,(H2,13,14)(H,15,17,18)
• InChIKey: NSKYCIMRPCONRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216749
• PubChem CID: 16394912

CALCULATED PROPERTIES

• Acid pKa: 8.816599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3521075
• LogD (pH = 7.4): 1.336174
• Log P: 1.3523146
• Molar Refractivity: 72.6125 cm^3
• Polarizability: 26.653923 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true