24-(12-Hydroxy-3-Oxo-4-Cholenoyl-5'-Phospho)-3'-Phosphoadenosine
[CAS# 115288-28-3]

Identification

• Name: 24-(12-Hydroxy-3-Oxo-4-Cholenoyl-5'-Phospho)-3'-Phosphoadenosine
• Synonyms: [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl] (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoate; (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid [[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl] Ester; (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-Hydroxy-3-Keto-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl] Ester
• Molecular Formula: C₃₄H₅₀N₅O₁₆P₃
• Molecular Weight: 877.71
• CAS Registry Number: 115288-28-3
• SMILES: [C@H]15[C@@]([C@H](CC1)[C@@H](CCC(O[P](O[P](OC[C@H]4O[C@@H]([N]2C3=C(N=C2)C(=NC=N3)N)[C@H](O)[C@@H]4O[P](=O)(O)O)(=O)O)(=O)O)=O)C)(C(O)C[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
• InChI: 1S/C34H50N5O16P3/c1-17(21-7-8-22-20-6-5-18-12-19(40)10-11-33(18,2)23(20)13-25(41)34(21,22)3)4-9-26(42)53-58(49,50)55-57(47,48)51-14-24-29(54-56(44,45)46)28(43)32(52-24)39-16-38-27-30(35)36-15-37-31(27)39/h12,15-17,20-25,28-29,32,41,43H,4-11,13-14H2,1-3H3,(H,47,48)(H,49,50)(H2,35,36,37)(H2,44,45,46)/t17-,20+,21-,22+,23+,24-,25?,28-,29-,32-,33+,34-/m1/s1
• InChIKey: LZZSDQZZUZSFMG-SWQQIEAQSA-N

Properties

• Density: 1.86g/cm³ (Cal.)
• Boiling point: 1073.849°C at 760 mmHg (Cal.)
• Flash point: 603.242°C (Cal.)