2,5-diamino-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 166802
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: c1(=O)[nH]c(nc2c1sc(n2)N)N
• Canonical SMILES: Nc1sc2c(n1)nc([nH]c2=O)N
• InChI: InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)12-5(7)9-2/h(H5,6,7,8,9,10,11)
• InChIKey: QWAUZOMMNINGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diamino-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 2,5-diamino-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 2,5-Diamino-thiazolo[4,5-d]pyrimidin-7(4H)-one; 2,5-Diamino-2,3-dihydrothiazolo[4,5-d]pyrimidine-7-(6H)-one

Database IDs

• CAS Number: 22288-77-3
• PubChem SID: 162260935
• PubChem CID: 152442

CALCULATED PROPERTIES

• Acid pKa: 10.402204
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26195467
• LogD (pH = 7.4): -0.2623067
• Log P: -0.2619246
• Molar Refractivity: 45.6684 cm^3
• Polarizability: 15.2931 Å^3
• Polar Surface Area: 106.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Sodium Hydroxide Soln.
• Apperance: Tan Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer