(2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-5-yl]prop-2-ynylamino]-3-oxidanylidene-propyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indole-5-sulfonate

Systemtic Name: (2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-5-yl]prop-2-ynylamino]-3-oxidanylidene-propyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indole-5-sulfonate Openeye Name: (2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]prop-2-ynylamino]-3-oxo-propyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate CAS Name: (2Z)-2-[(E)-3-[1-[3-[[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-2-oxo-5-pyrimidinyl]prop-2-ynylamino]-3-oxopropyl]-2,5-dioxo-3-pyrrolidinyl]thio]propyl]-3,3-dimethyl-2-indol-1-iumyl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-5-indolesulfonate IUPAC Name: (2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate Traditional Name: (2Z)-2-[(E)-3-[1-[3-[[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-2-keto-pyrimidin-5-yl]prop-2-ynylamino]-3-keto-propyl]-2,5-diketo-pyrrolidin-3-yl]thio]propyl]-3,3-dimethyl-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate Formula: C47H58N7O19P3S2 MolecularWeight: 1182.050203

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCSC5CC(=O)N(C5=O)CCC(=O)NCC#CC6=CN(C(=O)N=C6N)C7CC(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)C

Isomeric SMILES

CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCSC5CC(=O)N(C5=O)CCC(=O)NCC#CC6=CN(C(=O)N=C6N)[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)C

InChI

InChI=1S/C47H58N7O19P3S2/c1-6-51-34-18-17-30(78(67,68)69)24-32(34)47(4,5)38(51)15-9-16-39-46(2,3)31-13-7-8-14-33(31)52(39)21-11-23-77-37-26-41(57)53(44(37)58)22-19-40(56)49-20-10-12-29-27-54(45(59)50-43(29)48)42-25-35(55)36(71-42)28-70-75(63,64)73-76(65,66)72-74(60,61)62/h7-9,13-18,24,27,35-37,42,55H,6,11,19-23,25-26,28H2,1-5H3,(H7-,48,49,50,56,59,60,61,62,63,64,65,66,67,68,69)/t35-,36+,37?,42+/m0/s1