S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethylbutanoyl]Amino]Propanoylamino]Ethyl] (E)-3-Hydroxydec-4-Enethioate
[CAS# 105181-63-3]

Identification

• Name: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethylbutanoyl]Amino]Propanoylamino]Ethyl] (E)-3-Hydroxydec-4-Enethioate
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] (E)-3-Hydroxydec-4-Enethioate; (E)-3-Hydroxydec-4-Enethioic Acid S-[2-[[3-[[4-[[[5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; (E)-3-Hydroxydec-4-Enethioic Acid S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₁H₅₂N₇O₁₈P₃S
• Molecular Weight: 935.77
• CAS Registry Number: 105181-63-3
• SMILES: C2=NC1=C(N=CN=C1[N]2C3OC(C(O[P](=O)(O)O)C3O)CO[P](O[P](OCC(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)\C=C\CCCCC)(C)C)(=O)O)(=O)O)N
• InChI: 1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h8-9,17-20,24-26,30,39,42-43H,4-7,10-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b9-8+
• InChIKey: USRWPIVVEDBCOJ-CMDGGOBGSA-N

Properties

• Density: 1.7g/cm³ (Cal.)