2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one

• ChemBase ID: 1879
• Molecular Formular: C7H9N5O2
• Molecular Mass: 195.17866
• Monoisotopic Mass: 195.07562455
• SMILES: Nc1nc2c(N=C(CO)CN2)c(=O)[nH]1
• Canonical SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)CO
• InChI: InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
• InChIKey: CQQNNQTXUGLUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one
• IUPAC Traditional name: 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one
• Synonyms: 6-Hydroxymethyl-7,8-Dihydropterin

Database IDs

• CAS Number: 3672-03-5
• PubChem SID: 160965334; 46505768
• PubChem CID: 218

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.914469
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8965914
• LogD (pH = 7.4): -1.886184
• Log P: -1.8859298
• Molar Refractivity: 57.8569 cm^3
• Polarizability: 17.63175 Å^3
• Polar Surface Area: 112.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.69
• LOG S: -1.9
• Solubility (Water): 2.47e+00 g/l

DETAILS

DrugBank - DB02119

Drug information: experimental