5-amino-2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

• ChemBase ID: 2702
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: Cc1nc2c(o1)nc(N)[nH]c2=O
• Canonical SMILES: Cc1oc2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)
• InChIKey: NEKSCFHMQPOHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• IUPAC Traditional name: @8-methyl-9-oxoguanine
• Synonyms: 8-Methyl-9-Oxoguanine

Database IDs

• PubChem SID: 160966151; 46508627
• PubChem CID: 446312

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.805048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9628603
• LogD (pH = 7.4): -0.96435165
• Log P: -0.9628409
• Molar Refractivity: 40.2201 cm^3
• Polarizability: 14.088002 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.49
• LOG S: -1.33
• Solubility (Water): 7.71e+00 g/l

DETAILS

DrugBank - DB02993

Drug information: experimental