4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-3H-purin-9-yl]oxolan-3-yl)oxy]-4-oxobutanoic acid

• ChemBase ID: 133266
• Molecular Formular: C39H41N5O10
• Molecular Mass: 739.77034
• Monoisotopic Mass: 739.28534254
• SMILES: CC(C)C(=O)Nc1[nH]c2c(c(=O)n1)ncn2C1CC(C(O1)COC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC)OC(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1OC(=O)CCC(=O)O)n1cnc2c1[nH]c(NC(=O)C(C)C)nc2=O
• InChI: InChI=1S/C39H41N5O10/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(54-33(47)19-18-32(45)46)30(53-31)21-52-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49)
• InChIKey: XQFLSGUZSODAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-3H-purin-9-yl]oxolan-3-yl)oxy]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[2-(2-methylpropanamido)-6-oxo-3H-purin-9-yl]oxolan-3-yl)oxy]-4-oxobutanoic acid
• Synonyms: N2-Isobutyryl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyguanosine 3′-O-succinic acid

Database IDs

• CAS Number: 74405-46-2
• EC Number: 277-854-8
• MDL Number: MFCD00057775
• PubChem SID: 162227543; 24896091
• PubChem CID: 3453586

CALCULATED PROPERTIES

• Acid pKa: 3.7210827
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 3.7971067
• LogD (pH = 7.4): 1.9472054
• Log P: 5.4127755
• Molar Refractivity: 194.0948 cm^3
• Polarizability: 74.840744 Å^3
• Polar Surface Area: 188.9 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ~95%