3,3'-Dithiobis(2'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate
[CAS# 104693-48-3]

Identification

• Name: 3,3'-Dithiobis(2'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate
• Synonyms: [(2S,3R,4R,5R)-2-[6-Amino-3-[[6-Amino-9-[(2S,3R,4R,5R)-4-Hydroxy-5-(Hydroxymethyl)-3-[6-(Propanoylamino)Hexanoyloxy]Tetrahydrofuran-2-Yl]-4H-Purin-3-Yl]Disulfanyl]-4H-Purin-9-Yl]-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 6-(Propanoylamino)Hexanoate; 6-(1-Oxopropylamino)Hexanoic Acid [(2S,3R,4R,5R)-2-[6-Amino-3-[[6-Amino-9-[(2S,3R,4R,5R)-4-Hydroxy-5-(Hydroxymethyl)-3-[1-Oxo-6-(1-Oxopropylamino)Hexoxy]-2-Tetrahydrofuranyl]-4H-Purin-3-Yl]Disulfanyl]-4H-Purin-9-Yl]-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Ester; 6-Propionamidohexanoic Acid [(2S,3R,4R,5R)-2-[6-Amino-3-[[6-Amino-9-[(2S,3R,4R,5R)-4-Hydroxy-5-Methylol-3-(6-Propionamidohexanoyloxy)Tetrahydrofuran-2-Yl]-4H-Purin-3-Yl]Disulfanyl]-4H-Purin-9-Yl]-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₃₈H₆₁N₁₂O₂₁P₃S₂
• Molecular Weight: 1179.01
• CAS Registry Number: 104693-48-3
• SMILES: [C@@H]1(CO[P](=O)(O)O[P](=O)(O)O[P](=O)(O)O)[C@@H](O)[C@@H](OC(CCCCCNC(=O)CC)=O)[C@H](O1)N5C=NC6=C(N)N=CN(SSN3C=NC(=C4N=CN([C@@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)OC(CCCCCNC(=O)CC)=O)C34)N)C56
• InChI: 1S/C38H61N12O21P3S2/c1-3-23(52)41-13-9-5-7-11-25(54)68-31-29(56)21(15-51)66-37(31)47-17-43-27-33(39)45-19-49(35(27)47)75-76-50-20-46-34(40)28-36(50)48(18-44-28)38-32(69-26(55)12-8-6-10-14-42-24(53)4-2)30(57)22(67-38)16-65-73(61,62)71-74(63,64)70-72(58,59)60/h17-22,29-32,35-38,51,56-57H,3-16,39-40H2,1-2H3,(H,41,52)(H,42,53)(H,61,62)(H,63,64)(H2,58,59,60)/t21-,22-,29-,30-,31-,32-,35?,36?,37+,38+/m1/s1
• InChIKey: LYPCLHKTUAEYOT-AHPLQVIFSA-N

Properties

• Density: 1.871g/cm³ (Cal.)