8-[(3-hydroxypropyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 194838
• Molecular Formular: C13H19N5O3
• Molecular Mass: 293.32166
• Monoisotopic Mass: 293.14878949
• SMILES: c12c(n(c(n1)NCCCO)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OCCCNc1nc2c(n1CC(=C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C13H19N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-4-6-19)17(3)13(21)16-11(9)20/h19H,1,4-7H2,2-3H3,(H,14,15)(H,16,20,21)
• InChIKey: LZBAVAFMAZMNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-hydroxypropyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(3-hydroxypropyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164250748
• PubChem CID: 3151073

CALCULATED PROPERTIES

• Acid pKa: 9.488213
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26787043
• LogD (pH = 7.4): -0.27131456
• Log P: -0.2678247
• Molar Refractivity: 79.204 cm^3
• Polarizability: 28.6468 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds