2-[[3-[1-[[4-[3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropylcarbamoyl]cyclohexyl]methyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]pentanedioic acid

Systemtic Name: 2-[[3-[1-[[4-[3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropylcarbamoyl]cyclohexyl]methyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]pentanedioic acid Openeye Name: 2-[[1-[[1-[[4-[3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropylcarbamoyl]cyclohexyl]methyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylmethyl]-2-hydroxy-2-oxo-ethyl]carbamoylamino]pentanedioic acid CAS Name: 2-[[[[3-[[1-[[4-[[3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxypropylamino]-oxomethyl]cyclohexyl]methyl]-2,5-dioxo-3-pyrrolidinyl]thio]-1-hydroxy-1-oxopropan-2-yl]amino]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-[[3-[1-[[4-[3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-hydroxy-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid Traditional Name: 2-[[1-[[[1-[[4-[3-[[(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-5-(dihydroxythiophosphoryloxymethyl)-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropylcarbamoyl]cyclohexyl]methyl]-2,5-diketo-pyrrolidin-3-yl]thio]methyl]-2-hydroxy-2-keto-ethyl]carbamoylamino]glutaric acid Formula: C54H73N19O29P4S4 MolecularWeight: 1704.422364

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1CN2C(=O)CC(C2=O)SCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NCCCOP(=O)(O)OC3C(C(OC3N4C=NC5=C4N=CN=C5N)COP(=S)(O)OC6C(C(OC6N7C=NC8=C7N=CN=C8N)COP(=S)(O)OC9C(C(OC9N1C=NC2=C1N=CN=C2N)COP(=S)(O)O)O)O)O

Isomeric SMILES

C1CC(CCC1CN2C(=O)CC(C2=O)SCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NCCCOP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C4N=CN=C5N)COP(=S)(O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C7N=CN=C8N)COP(=S)(O)O[C@@H]9[C@@H]([C@H](O[C@H]9N1C=NC2=C1N=CN=C2N)COP(=S)(O)O)O)O)O

InChI

InChI=1S/C54H73N19O29P4S4/c55-41-32-44(62-16-59-41)71(19-65-32)49-38(100-103(87,88)93-9-1-8-58-47(80)23-4-2-22(3-5-23)11-70-30(74)10-29(48(70)81)110-15-25(53(84)85)69-54(86)68-24(52(82)83)6-7-31(75)76)35(77)27(98-49)13-95-105(91,108)102-40-37(79)28(99-51(40)73-21-67-34-43(57)61-18-64-46(34)73)14-96-106(92,109)101-39-36(78)26(12-94-104(89,90)107)97-50(39)72-20-66-33-42(56)60-17-63-45(33)72/h16-29,35-40,49-51,77-79H,1-15H2,(H,58,80)(H,75,76)(H,82,83)(H,84,85)(H,87,88)(H,91,108)(H,92,109)(H2,55,59,62)(H2,56,60,63)(H2,57,61,64)(H2,68,69,86)(H2,89,90,107)/t22?,23?,24?,25?,26-,27-,28-,29?,35-,36-,37-,38-,39-,40-,49-,50-,51-,105?,106?/m1/s1