1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 189371
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c12c(n(c(n1)NCCC)CC(=C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CCCNc1nc2c(n1CC(=C)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C14H21N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h2,6-8H2,1,3-5H3,(H,15,16)
• InChIKey: BHJVAILKZINIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(propylamino)purine-2,6-dione

Database IDs

• PubChem SID: 164245281
• PubChem CID: 3146349

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4653224
• LogD (pH = 7.4): 1.4653239
• Log P: 1.465324
• Molar Refractivity: 82.2156 cm^3
• Polarizability: 29.81013 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds