S-[2-[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-[[2-ethanoylsulfanylethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-ethanoylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-ethanoylsulfanylethoxy)phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxyethyl] ethanethi

Systemtic Name: S-[2-[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-[[2-ethanoylsulfanylethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-ethanoylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-ethanoylsulfanylethoxy)phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxyethyl] ethanethi Openeye Name: S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]-5-(2-amino-6-oxo-3H-purin-9-yl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]-5-(2-amino-6-oxo-3H-purin-9-yl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxyethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[(2R,3S,5R)-2-[[2-(acetylthio)ethoxy-[[(2R,3S,5R)-2-[[2-(acetylthio)ethoxy-[[(2R,3S,5R)-2-[[2-(acetylthio)ethoxy-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy]phosphoryl]oxymethyl]-5-(2-amino-6-oxo-3H-purin-9-yl)-3-oxolanyl]oxy]phosphoryl]oxymethyl]-5-(2-amino-6-oxo-3H-purin-9-yl)-3-oxolanyl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxyethyl] ester IUPAC Name: S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[(2R,3S,5R)-2-[[2-(acetylthio)ethoxy-[(2R,3S,5R)-2-[[2-(acetylthio)ethoxy-[(2R,3S,5R)-2-[[2-(acetylthio)ethoxy-[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]-5-(2-amino-6-keto-3H-purin-9-yl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]-5-(2-amino-6-keto-3H-purin-9-yl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxyethyl] ester Formula: C56H76N14O31P4S4 MolecularWeight: 1693.432884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(OCCSC(=O)C)OCC3C(CC(O3)N4C=NC5=C4NC(=NC5=O)N)OP(=O)(OCCSC(=O)C)OCC6C(CC(O6)N7C=NC8=C7NC(=NC8=O)N)OP(=O)(OCCSC(=O)C)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCCSC(=O)C

Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(OCCSC(=O)C)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4NC(=NC5=O)N)OP(=O)(OCCSC(=O)C)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C7NC(=NC8=O)N)OP(=O)(OCCSC(=O)C)OC[C@@H]9[C@H](C[C@@H](O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCCSC(=O)C

InChI

InChI=1S/C56H76N14O31P4S4/c1-27-19-67(55(80)65-49(27)76)41-15-33(37(21-71)94-41)99-103(84,88-8-12-107-30(4)73)92-23-39-35(17-43(96-39)69-25-59-45-47(69)61-53(57)63-51(45)78)101-105(86,90-10-14-109-32(6)75)93-24-40-36(18-44(97-40)70-26-60-46-48(70)62-54(58)64-52(46)79)100-104(85,89-9-13-108-31(5)74)91-22-38-34(98-102(82,83)87-7-11-106-29(3)72)16-42(95-38)68-20-28(2)50(77)66-56(68)81/h19-20,25-26,33-44,71H,7-18,21-24H2,1-6H3,(H,82,83)(H,65,76,80)(H,66,77,81)(H3,57,61,63,78)(H3,58,62,64,79)/t33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,103?,104?,105?/m0/s1