9-{(6S)-6-O-[{[2-(4-Azidophenyl)-2-oxoethyl]sulfanyl}(hydroxy)phosphoryl]-5-deoxy-6-C-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-2-O-phosphono-beta-D -ribo-hexofuranosyl}-9H-purin-6-amine
[CAS# 85977-19-1]

Identification

• Name: 9-{(6S)-6-O-[{[2-(4-Azidophenyl)-2-oxoethyl]sulfanyl}(hydroxy)phosphoryl]-5-deoxy-6-C-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-2-O-phosphono-beta-D -ribo-hexofuranosyl}-9H-purin-6-amine
• Synonyms: 5'-(((4-Azidophenacyl)thio)phosphoryl)adenylyl(3'-5')uridine; N3RSPAPU
• Molecular Formula: C₂₇H₃₀N₁₀O₁₅P₂S
• Molecular Weight: 828.60
• CAS Registry Number: 85977-19-1
• SMILES: O=C1\C=C/N(C(=O)N1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C(OP(=O)(O)SCC(=O)c3ccc(\N=[N+]=[N-])cc3)C[C@H]6O[C@@H](n5cnc4c(ncnc45)N)[C@H](OP(=O)(O)O)[C@@H]6O
• InChI: 1S/C27H30N10O15P2S/c28-23-17-24(31-9-30-23)37(10-32-17)26-22(52-53(44,45)46)18(40)14(49-26)7-15(21-19(41)20(42)25(50-21)36-6-5-16(39)33-27(36)43)51-54(47,48)55-8-13(38)11-1-3-12(4-2-11)34-35-29/h1-6,9-10,14-15,18-22,25-26,40-42H,7-8H2,(H,47,48)(H2,28,30,31)(H,33,39,43)(H2,44,45,46)/t14-,15?,18-,19+,20-,21-,22-,25-,26-/m1/s1
• InChIKey: KIWRCQPTAQIVHV-NEZXIHCMSA-N