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

• ChemBase ID: 85020
• Molecular Formular: C10H14ClN5O2
• Molecular Mass: 271.70346
• Monoisotopic Mass: 271.08360239
• SMILES: n1(c2c(c(=O)n(c1=O)C)[nH]c(n2)NCCCCl)C
• Canonical SMILES: ClCCCNc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H14ClN5O2/c1-15-7-6(8(17)16(2)10(15)18)13-9(14-7)12-5-3-4-11/h3-5H2,1-2H3,(H2,12,13,14)
• InChIKey: GVCDRMQODRFKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-chloropropyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(3-chloropropyl)amino]-1,3-dimethyl-7H-purine-2,6-dione
• Synonyms: 8-[(3-chloropropyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00220597
• PubChem SID: 162072136
• PubChem CID: 2795068

CALCULATED PROPERTIES

• Acid pKa: 8.151084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11130357
• LogD (pH = 7.4): 0.05057626
• Log P: 0.112156056
• Molar Refractivity: 68.8103 cm^3
• Polarizability: 24.65773 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true