2-({[(2-hydroxyphenyl)methyl]({2-[(3-hydroxypropyl)amino]-9-(propan-2-yl)-9H-purin-6-yl})amino}methyl)phenol

• ChemBase ID: 167781
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: c1(nc(nc2c1ncn2C(C)C)NCCCO)N(Cc1ccccc1O)Cc1c(cccc1)O
• Canonical SMILES: OCCCNc1nc(N(Cc2ccccc2O)Cc2ccccc2O)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C25H30N6O3/c1-17(2)31-16-27-22-23(28-25(29-24(22)31)26-12-7-13-32)30(14-18-8-3-5-10-20(18)33)15-19-9-4-6-11-21(19)34/h3-6,8-11,16-17,32-34H,7,12-15H2,1-2H3,(H,26,28,29)
• InChIKey: SYMJEBDVWRZOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-hydroxyphenyl)methyl]({2-[(3-hydroxypropyl)amino]-9-(propan-2-yl)-9H-purin-6-yl})amino}methyl)phenol
• IUPAC Traditional name: 2-({[(2-hydroxyphenyl)methyl]({2-[(3-hydroxypropyl)amino]-9-isopropylpurin-6-yl})amino}methyl)phenol
• Synonyms: 2,2'-[[[2-[(3-Hydroxypropyl)nitrilo]-9-(1-methylethyl)-9H-purin-6-yl]imino]bis(methylene)]bisphenol; 6-[N,N-Di(2-hydroxybenzyl)amino]-2-[(3-hydroxypropyl)amino]-9-isopropylpurine

Database IDs

• CAS Number: 1076200-04-8
• PubChem SID: 162261914
• PubChem CID: 29978736

CALCULATED PROPERTIES

• Acid pKa: 8.926539
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.7659397
• LogD (pH = 7.4): 3.7535057
• Log P: 3.7662537
• Molar Refractivity: 134.8761 cm^3
• Polarizability: 50.135994 Å^3
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Foamy Solid