2-amino-6-hydroxy-7-methyl-3,4-dihydropteridin-4-one

• ChemBase ID: 210037
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: n1c2c(c(=O)[nH]c1N)nc(c(n2)C)O
• Canonical SMILES: Nc1nc2nc(C)c(nc2c(=O)[nH]1)O
• InChI: InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)
• InChIKey: QHJGJOBIIBEJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-hydroxy-7-methyl-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 2-amino-6-hydroxy-7-methyl-3H-pteridin-4-one

Database IDs

• PubChem SID: 164265947
• PubChem CID: 96726

CALCULATED PROPERTIES

• Acid pKa: 9.78614
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5357497
• LogD (pH = 7.4): -0.5373705
• Log P: -0.53571296
• Molar Refractivity: 48.7023 cm^3
• Polarizability: 16.902596 Å^3
• Polar Surface Area: 113.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds