N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide

• ChemBase ID: 153313
• Molecular Formular: C38H35N5O6
• Molecular Mass: 657.7144
• Monoisotopic Mass: 657.25873387
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2NC(=O)c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
• InChIKey: LPICNYATEWGYHI-WIHCDAFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide
• IUPAC Traditional name: N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]purin-6-yl}benzamide
• Synonyms: Bz-DMT-dA; N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine; N6-苯甲酰基-5′-O-(4,4′-二甲氧基三苯基)-2′-脱氧腺苷

Database IDs

• CAS Number: 64325-78-6
• EC Number: 264-776-4
• MDL Number: MFCD00010058
• Beilstein Number: 602310
• PubChem SID: 162247452; 24891715
• PubChem CID: 2724489

CALCULATED PROPERTIES

• Acid pKa: 8.5587635
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 6.2144313
• LogD (pH = 7.4): 6.1875353
• Log P: 6.2152243
• Molar Refractivity: 185.2458 cm^3
• Polarizability: 70.943054 Å^3
• Polar Surface Area: 129.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C38H35N5O6
• Classification: Derivatives & analogs of Natural Compounds