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

• ChemBase ID: 194805
• Molecular Formular: C9H13N5O3
• Molecular Mass: 239.23122
• Monoisotopic Mass: 239.1018393
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCCO
• Canonical SMILES: OCCCNc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H13N5O3/c1-14-6-5(7(16)13-9(14)17)11-8(12-6)10-3-2-4-15/h15H,2-4H2,1H3,(H2,10,11,12)(H,13,16,17)
• InChIKey: XPCFKIOWUGKYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250715
• PubChem CID: 1613923

CALCULATED PROPERTIES

• Acid pKa: 8.19029
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4668916
• LogD (pH = 7.4): -1.5228508
• Log P: -1.4661119
• Molar Refractivity: 60.8626 cm^3
• Polarizability: 21.622044 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds