2-amino-9-({[bis(benzyloxy)(2H5)propan-2-yl]oxy}methyl)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 161750
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c1(=O)[nH]c(nc2c1ncn2COC(COCc1ccccc1)COCc1ccccc1)N
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n(COC(COCc1ccccc1)COCc1ccccc1)cn2
• InChI: InChI=1S/C23H25N5O4/c24-23-26-21-20(22(29)27-23)25-15-28(21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18/h1-10,15,19H,11-14,16H2,(H3,24,26,27,29)
• InChIKey: RMRKSAOEJZMVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-({[bis(benzyloxy)(^2H₅)propan-2-yl]oxy}methyl)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-({[bis(benzyloxy)(^2H₅)propan-2-yl]oxy}methyl)-1H-purin-6-one
• Synonyms: 2-Amino-1,9-dihydro-9-[[2-(phenylmethoxy)-1-[(phenylmethoxy)methyl]ethoxy]methyl]-6H-purin-6-one-d5; 9-[[2-Benzyloxy-1-(benzyloxymethyl)-ethoxy]methyl]guanine-d5

Database IDs

• CAS Number: 1185100-63-3
• PubChem SID: 162255885
• PubChem CID: 46780762

CALCULATED PROPERTIES

• Acid pKa: 10.159838
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5552373
• LogD (pH = 7.4): 2.55463
• Log P: 2.5552967
• Molar Refractivity: 119.7569 cm^3
• Polarizability: 45.276066 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (hot)
• Apperance: White Powder