2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one

• ChemBase ID: 2131
• Molecular Formular: C10H16N6O3
• Molecular Mass: 268.27244
• Monoisotopic Mass: 268.1283884
• SMILES: Nc1nc2c(n(CCNC(CO)CO)cn2)c(=O)[nH]1
• Canonical SMILES: OCC(NCCn1cnc2c1c(=O)[nH]c(n2)N)CO
• InChI: InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
• InChIKey: XYCDSKWPYZSIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-1H-purin-6-one
• Synonyms: 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One

Database IDs

• PubChem SID: 46505395; 160965585
• PubChem CID: 445732

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.724389
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.525267
• LogD (pH = 7.4): -3.954775
• Log P: -2.6593807
• Molar Refractivity: 69.2104 cm^3
• Polarizability: 25.009277 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.81
• LOG S: -1.49
• Solubility (Water): 8.59e+00 g/l

DETAILS

DrugBank - DB02391

Drug information: experimental