(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-[({3-[2-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino)methyl]oxolane-3,4-diol

• ChemBase ID: 312919
• Molecular Formular: C30H42N8O3
• Molecular Mass: 562.70628
• Monoisotopic Mass: 562.33798724
• SMILES: N(C(C)C)(C[C@@H]1[C@H]([C@H]([C@@H](O1)n1c2c(nc1)c(ncn2)N)O)O)C1C[C@@H](C1)CCc1nc2c([nH]1)ccc(c2)C(C)(C)C
• Canonical SMILES: O[C@@H]1[C@@H](CN(C2C[C@H](C2)CCc2nc3c([nH]2)ccc(c3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19?,22-,25-,26-,29-/m1/s1
• InChIKey: LXFOLMYKSYSZQS-JTBNCTPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-[({3-[2-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino)methyl]oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[({3-[2-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclobutyl}(isopropyl)amino)methyl]oxolane-3,4-diol
• Synonyms: EPZ-5676

Database IDs

• CAS Number: 1380288-87-8

CALCULATED PROPERTIES

• Acid pKa: 12.284304
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.9215569
• LogD (pH = 7.4): 1.6082699
• Log P: 3.3081841
• Molar Refractivity: 156.7494 cm^3
• Polarizability: 62.23557 Å^3
• Polar Surface Area: 151.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Methyltransferase

Product Information

• Salt Data: Free Base