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

• ChemBase ID: 122475
• Molecular Formular: C15H16N4O4S
• Molecular Mass: 348.37694
• Monoisotopic Mass: 348.08922601
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(=O)c2c1nc(s2)N
• InChI: InChI=1S/C15H16N4O4S/c1-22-9-4-3-8(7-10(9)23-2)5-6-19-12-11(24-14(16)17-12)13(20)18-15(19)21/h3-4,7H,5-6H2,1-2H3,(H2,16,17)(H,18,20,21)
• InChIKey: NWBGUZPNAXSKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216828
• PubChem CID: 16394945

CALCULATED PROPERTIES

• Acid pKa: 8.912428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5496532
• LogD (pH = 7.4): 1.5368261
• Log P: 1.5498192
• Molar Refractivity: 88.6657 cm^3
• Polarizability: 32.8685 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true