(2R,3R,5R)-2-[(4-methylbenzoyloxy)methyl]-5-[2-oxo-4-(1H-1,2,4-triazol-1-yl)-1,2-dihydro(2-13C,1,3-15N2)pyrimidin-1-yl]oxolan-3-yl 4-methylbenzoate

• ChemBase ID: 178892
• Molecular Formular: C27H25N5O6
• Molecular Mass: 518.49677263
• Monoisotopic Mass: 518.17790817
• SMILES: [C@H]1(C[C@@H](O[C@@H]1COC(=O)c1ccc(cc1)C)[15n]1[13c](=O)[15n]c(cc1)n1ncnc1)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)O[C@@H]1C[C@@H](O[C@@H]1COC(=O)c1ccc(cc1)C)[15n]1ccc([15n][13c]1=O)n1cncn1
• InChI: InChI=1S/C27H25N5O6/c1-17-3-7-19(8-4-17)25(33)36-14-22-21(38-26(34)20-9-5-18(2)6-10-20)13-24(37-22)31-12-11-23(30-27(31)35)32-16-28-15-29-32/h3-12,15-16,21-22,24H,13-14H2,1-2H3/t21-,22-,24-/m1/s1/i27+1,30+1,31+1
• InChIKey: FATKITVYLNKTOZ-KLYVTEIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,5R)-2-[(4-methylbenzoyloxy)methyl]-5-[2-oxo-4-(1H-1,2,4-triazol-1-yl)-1,2-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidin-1-yl]oxolan-3-yl 4-methylbenzoate
• IUPAC Traditional name: (2R,3R,5R)-2-[(4-methylbenzoyloxy)methyl]-5-[2-oxo-4-(1,2,4-triazol-1-yl)(2-^1^3C,1,3-^1^5N₂)pyrimidin-1-yl]oxolan-3-yl 4-methylbenzoate
• Synonyms: 4-(1,2,4-Triazolyl)-1-(3’,5’-di-O-p-toluoyl-2’-deoxyribosyl)-1H-pyrimidin-2-one-13C,15N2; 1-[2-Deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-4-(1H-1,2,4-triazol-1-yl)-2(1H)-pyrimidinone-13C,15N2; 4-(1,2,4-Triazolyl)-3'5'-di-O-p-toluoyl-2'-deoxycytidine-13C,15N2

Database IDs

• PubChem SID: 164234802
• PubChem CID: 46783140

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.061937
• LogD (pH = 7.4): 4.0619373
• Log P: 4.0619373
• Molar Refractivity: 146.9772 cm^3
• Polarizability: 51.707138 Å^3
• Polar Surface Area: 125.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T767582

Intermediate in the preparation of labelled 2’-deoxycytidine.