2-amino-7-(1-hydroxypropan-2-yl)-6,7-dihydro-1H-purin-6-one

• ChemBase ID: 173796
• Molecular Formular: C8H11N5O2
• Molecular Mass: 209.20524
• Monoisotopic Mass: 209.09127462
• SMILES: [nH]1c(nc2c(c1=O)n(cn2)C(CO)C)N
• Canonical SMILES: OCC(n1cnc2c1c(=O)[nH]c(n2)N)C
• InChI: InChI=1S/C8H11N5O2/c1-4(2-14)13-3-10-6-5(13)7(15)12-8(9)11-6/h3-4,14H,2H2,1H3,(H3,9,11,12,15)
• InChIKey: NOXOALKZIYCNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(1-hydroxypropan-2-yl)-6,7-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-7-(1-hydroxypropan-2-yl)-1H-purin-6-one
• Synonyms: 2-Amino-1,7-dihydro-7-(1-methyl-2-hydroxyethyl)-6H-purin-6-one; N7-(1-Methyl-2-hydroxyethyl)guanine; 7-(1-Methyl-2-hydroxyethyl)guanine

Database IDs

• PubChem SID: 164229706
• PubChem CID: 71750383

CALCULATED PROPERTIES

• Acid pKa: 10.713422
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1569319
• LogD (pH = 7.4): -1.1569871
• Log P: -1.1568006
• Molar Refractivity: 54.9423 cm^3
• Polarizability: 19.158337 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M312630

An isomeric impurity of 7-(2-Hydroxypropyl)guanine (H952590).