4-amino-2,6-dimethyl-7,8-dihydropteridin-7-one; acetic acid

• ChemBase ID: 160052
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: CC(=O)O.n1c(nc2c(c1N)nc(c(=O)[nH]2)C)C
• Canonical SMILES: Cc1nc(N)c2c(n1)[nH]c(=O)c(n2)C.CC(=O)O
• InChI: InChI=1S/C8H9N5O.C2H4O2/c1-3-8(14)13-7-5(10-3)6(9)11-4(2)12-7;1-2(3)4/h1-2H3,(H3,9,11,12,13,14);1H3,(H,3,4)
• InChIKey: SAULFDZHYCVLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-dimethyl-7,8-dihydropteridin-7-one; acetic acid
• IUPAC Traditional name: 4-amino-2,6-dimethyl-8H-pteridin-7-one; acetic acid
• Synonyms: 4-Amino-2,6-dimethyl-7(8H)-pteridone Acetic Acid Salt

Database IDs

• CAS Number: 1216876-53-7
• PubChem SID: 162254187
• PubChem CID: 46780256

CALCULATED PROPERTIES

• Acid pKa: 10.923484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0019771254
• LogD (pH = 7.4): 0.048618548
• Log P: 0.049379073
• Molar Refractivity: 55.5707 cm^3
• Polarizability: 18.221369 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid