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

• ChemBase ID: 181986
• Molecular Formular: C12H19N5O3
• Molecular Mass: 281.31096
• Monoisotopic Mass: 281.14878949
• SMILES: c12c(c(=O)[nH]c(=O)n2C)n(c(n1)NCCCO)C(C)C
• Canonical SMILES: OCCCNc1nc2c(n1C(C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H19N5O3/c1-7(2)17-8-9(14-11(17)13-5-4-6-18)16(3)12(20)15-10(8)19/h7,18H,4-6H2,1-3H3,(H,13,14)(H,15,19,20)
• InChIKey: OKFPCMFPWARDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237896
• PubChem CID: 4362491

CALCULATED PROPERTIES

• Acid pKa: 9.490277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4690984
• LogD (pH = 7.4): -0.4725262
• Log P: -0.46905282
• Molar Refractivity: 74.9267 cm^3
• Polarizability: 26.998598 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds