| SpectraBase Compound ID | CZUjCj24Rmb |
|---|---|
| InChI | InChI=1S/C27H33N5O16P2/c1-14-11-32(27(37)30-24(14)34)23-10-18(20(47-23)13-44-49(38,39)40)48-50(41,42)45-12-19-17(33)9-22(46-19)31-8-7-21(29-26(31)36)28-25(35)15-3-5-16(43-2)6-4-15/h3-8,11,17-20,22-23,33H,9-10,12-13H2,1-2H3,(H,41,42)(H,30,34,37)(H2,38,39,40)(H,28,29,35,36)/t17-,18-,19+,20+,22+,23+/m0/s1 |
| InChIKey | NMERMKJPSYTMNJ-NYRCHLECSA-N |
| Mol Weight | 745.5 g/mol |
| Molecular Formula | C27H33N5O16P2 |
| Exact Mass | 745.139754 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | KVieouG4wsy |
|---|---|
| Name | 5'-Thymidylic acid, N-(4-methoxybenzoyl)-2'-deoxycytidylyl-(5'.fwdarw.3')- |
| CAS Registry Number | 24816-19-1 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H33N5O16P2 |
| InChI | InChI=1S/C27H33N5O16P2/c1-14-11-32(27(37)30-24(14)34)23-10-18(20(47-23)13-44-49(38,39)40)48-50(41,42)45-12-19-17(33)9-22(46-19)31-8-7-21(29-26(31)36)28-25(35)15-3-5-16(43-2)6-4-15/h3-8,11,17-20,22-23,33H,9-10,12-13H2,1-2H3,(H,41,42)(H,30,34,37)(H2,38,39,40)(H,28,29,35,36)/t17-,18-,19+,20+,22+,23+/m0/s1 |
| InChIKey | NMERMKJPSYTMNJ-NYRCHLECSA-N |
| Molecular Weight | 745.528 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@](OP(OC[C@]3(O[C@@](N4C(N=C(C=C4)NC(c4ccc(cc4)OC)=O)=O)(C[C@@]3(O)[H])[H])[H])(=O)O)([C@](O2)(COP(=O)(O)O)[H])[H])[H])C1=O)C)=O |
| SPLASH | splash10-0f79-0900000000-5d93393fa107d25b31bf |
| Source of Spectrum | D-16-1047-5 |
| Synonyms | 5'-O-phosphorylthymidylyl-(3'-5')-n4-anisoyl-2'-deoxycytidine Thymidine, N-p-anisoyl-2'-deoxycytidylyl-(5'.fwdarw.3')-, 5'-(dihydrogen phosphate) {[(2R,3S,5R)-3-{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-{4-[(4-methoxybenzene)amido]-2-oxo-1,2-dihydropyrimidin-1-yl}oxolan-2-yl]methoxy})phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid |
| Wiley ID | 1416219 |