3'-Dephosphocoenzyme A
[CAS# 3633-59-8]

Identification

• Name: 3'-Dephosphocoenzyme A
• Synonyms: [5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[3-Hydroxy-2,2-Dimethyl-4-Oxo-4-[[3-Oxo-3-(2-Sulfanylethylamino)Propyl]Amino]Butoxy]Phosphoryl] Hydrogen Phosphate; [5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[3-Hydroxy-4-[[3-(2-Mercaptoethylamino)-3-Oxopropyl]Amino]-2,2-Dimethyl-4-Oxobutoxy]Phosphoryl] Hydrogen Phosphate; [5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[3-Hydroxy-4-Keto-4-[[3-Keto-3-(2-Mercaptoethylamino)Propyl]Amino]-2,2-Dimethyl-Butoxy]Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₁H₃₅N₇O₁₃P₂S
• Molecular Weight: 687.55
• CAS Registry Number: 3633-59-8
• SMILES: C1=NC3=C([N]1C2OC(CO[P](O[P](OCC(C(C(NCCC(NCCS)=O)=O)O)(C)C)(=O)O)(=O)O)C(C2O)O)N=CN=C3N
• InChI: 1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)
• InChIKey: KDTSHFARGAKYJN-UHFFFAOYSA-N

Properties

• Density: 1.859g/cm³ (Cal.)