1-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase ID: 183487
• Molecular Formular: C12H20ClN5O4
• Molecular Mass: 333.7713
• Monoisotopic Mass: 333.12038183
• SMILES: c12c(c(=O)n(c(=O)n1C)CCNC(CO)CO)n(cn2)C.Cl
• Canonical SMILES: OCC(NCCn1c(=O)c2n(C)cnc2n(c1=O)C)CO.Cl
• InChI: InChI=1S/C12H19N5O4.ClH/c1-15-7-14-10-9(15)11(20)17(12(21)16(10)2)4-3-13-8(5-18)6-19;/h7-8,13,18-19H,3-6H2,1-2H3;1H
• InChIKey: CYNOZISAQMQMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC Traditional name: 1-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-3,7-dimethylpurine-2,6-dione hydrochloride

Database IDs

• PubChem SID: 164239397
• PubChem CID: 52993309

CALCULATED PROPERTIES

• Acid pKa: 14.745522
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.084101
• LogD (pH = 7.4): -3.4357588
• Log P: -2.230486
• Molar Refractivity: 74.8104 cm^3
• Polarizability: 28.04432 Å^3
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds