2-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1,7-dimethyl-6,7-dihydro-1H-purin-6-one hydrate hydrochloride

• ChemBase ID: 189070
• Molecular Formular: C13H24ClN5O4
• Molecular Mass: 349.81376
• Monoisotopic Mass: 349.15168195
• SMILES: c12c(c(=O)n(c(n1)OCC(CNC(C)C)O)C)n(cn2)C.Cl.O
• Canonical SMILES: OC(COc1nc2ncn(c2c(=O)n1C)C)CNC(C)C.O.Cl
• InChI: InChI=1S/C13H21N5O3.ClH.H2O/c1-8(2)14-5-9(19)6-21-13-16-11-10(12(20)18(13)4)17(3)7-15-11;;/h7-9,14,19H,5-6H2,1-4H3;1H;1H2
• InChIKey: QDCOZNALHFPMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1,7-dimethyl-6,7-dihydro-1H-purin-6-one hydrate hydrochloride
• IUPAC Traditional name: 2-[2-hydroxy-3-(isopropylamino)propoxy]-1,7-dimethylpurin-6-one hydrate hydrochloride

Database IDs

• PubChem SID: 164244980
• PubChem CID: 52993635

CALCULATED PROPERTIES

• Acid pKa: 14.083119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2289498
• LogD (pH = 7.4): -2.4190087
• Log P: -0.018349646
• Molar Refractivity: 80.0759 cm^3
• Polarizability: 29.383204 Å^3
• Polar Surface Area: 91.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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