Desulfo Coenzyme A
[CAS# 5863-40-1]

Identification

• Name: Desulfo Coenzyme A
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [[(3R)-4-[(3-Ethylamino-3-Oxo-Propyl)Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butoxy]-Hydroxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methyl [[(3R)-4-[(3-Ethylamino-3-Oxopropyl)Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxobutoxy]-Hydroxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [[(3R)-4-[(3-Ethylamino-3-Keto-Propyl)Amino]-3-Hydroxy-4-Keto-2,2-Dimethyl-Butoxy]-Hydroxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₁H₃₆N₇O₁₆P₃
• Molecular Weight: 735.47
• CAS Registry Number: 5863-40-1
• 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)NCC)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: ILWZMFJBPIYQKW-IBOSZNHHSA-N

Properties

• Density: 1.927g/cm³ (Cal.)