2-amino-6,7-dimethyl-3,4-dihydropteridin-4-one hydrate

• ChemBase ID: 185652
• Molecular Formular: C8H11N5O2
• Molecular Mass: 209.20524
• Monoisotopic Mass: 209.09127462
• SMILES: n1c2c(c(=O)[nH]c1N)nc(c(n2)C)C.O
• Canonical SMILES: Nc1nc2nc(C)c(nc2c(=O)[nH]1)C.O
• InChI: InChI=1S/C8H9N5O.H2O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6;/h1-2H3,(H3,9,11,12,13,14);1H2
• InChIKey: JMPBMOVFWMOLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241562
• PubChem CID: 44656803

CALCULATED PROPERTIES

• Acid pKa: 10.092632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6952624
• LogD (pH = 7.4): -0.69601417
• Log P: -0.695235
• Molar Refractivity: 50.9994 cm^3
• Polarizability: 17.962532 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds