N-(2-(S-Coenzyme A)Acetyl)Spermidine
[CAS# 83889-68-3]

Identification

• Name: N-(2-(S-Coenzyme A)Acetyl)Spermidine
• Synonyms: [[(3R)-4-[[3-[2-[2-[4-(3-Aminopropylamino)Butylamino]-2-Oxo-Ethyl]Sulfanylethylamino]-3-Oxo-Propyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate; [[(3R)-4-[[3-[2-[[2-[4-(3-Aminopropylamino)Butylamino]-2-Oxoethyl]Thio]Ethylamino]-3-Oxopropyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxobutoxy]-Hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methyl Hydrogen Phosphate; [[(3R)-4-[[3-[2-[[2-[4-(3-Aminopropylamino)Butylamino]-2-Keto-Ethyl]Thio]Ethylamino]-3-Keto-Propyl]Amino]-3-Hydroxy-4-Keto-2,2-Dimethyl-Butoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate
• Molecular Formula: C₃₀H₅₅N₁₀O₁₇P₃S
• Molecular Weight: 952.80
• CAS Registry Number: 83889-68-3
• SMILES: [C@H]1(O[C@@H]([C@@H](O[P](=O)(O)O)[C@H]1O)CO[P](O[P](OCC([C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCCNCCCN)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C30H55N10O17P3S/c1-30(2,25(44)28(45)36-11-6-20(41)35-12-13-61-15-21(42)34-10-4-3-8-33-9-5-7-31)16-54-60(51,52)57-59(49,50)53-14-19-24(56-58(46,47)48)23(43)29(55-19)40-18-39-22-26(32)37-17-38-27(22)40/h17-19,23-25,29,33,43-44H,3-16,31H2,1-2H3,(H,34,42)(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,32,37,38)(H2,46,47,48)/t19-,23-,24-,25+,29-/m1/s1
• InChIKey: CSVGELBXUMEGSQ-FUEUKBNZSA-N

Properties

• Density: 1.751g/cm³ (Cal.)