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

• ChemBase ID: 180659
• Molecular Formular: C12H19N5O3
• Molecular Mass: 281.31096
• Monoisotopic Mass: 281.14878949
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCNC(CO)C
• Canonical SMILES: OCC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C12H19N5O3/c1-8(6-18)13-4-5-17-7-14-10-9(17)11(19)16(3)12(20)15(10)2/h7-8,13,18H,4-6H2,1-3H3
• InChIKey: XJJHRAQDBMIYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236569
• PubChem CID: 4254670

CALCULATED PROPERTIES

• Acid pKa: 15.129297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.332032
• LogD (pH = 7.4): -3.1269119
• Log P: -1.183576
• Molar Refractivity: 73.2667 cm^3
• Polarizability: 27.362543 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds