(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-6-methoxy-9-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-7-[(2S,3R,4S,6R)-6-methyl-4-[methyl(2-methylpropyl)amino]-3-oxidanyl-oxan-2-yl]oxy-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione

Systemtic Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-6-methoxy-9-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-7-[(2S,3R,4S,6R)-6-methyl-4-[methyl(2-methylpropyl)amino]-3-oxidanyl-oxan-2-yl]oxy-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione Openeye Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-7-[(2S,3R,4S,6R)-3-hydroxy-4-[isobutyl(methyl)amino]-6-methyl-tetrahydropyran-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione CAS Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylthio]-13-ethyl-9-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]-2-oxanyl]oxy]-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione IUPAC Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione Traditional Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-(2-adenin-9-ylethylthio)-13-ethyl-7-[(2S,3R,4S,6R)-3-hydroxy-4-[isobutyl(methyl)amino]-6-methyl-tetrahydropyran-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione Formula: C50H82N6O13S MolecularWeight: 1007.28348

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC(C)C)O)(C)OC)C)C)C(C(=O)O2)SCCN5C=NC6=C5N=CN=C6N)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)CC(C)C)O)(C)OC)C)C)[C@@H](C(=O)O2)SCCN5C=NC6=C5N=CN=C6N)C

InChI

InChI=1S/C50H82N6O13S/c1-16-33-50(12)35(40(46(61)69-50)70-18-17-56-24-54-36-43(51)52-23-53-44(36)56)28(6)37(57)26(4)20-49(11,63-15)42(68-47-38(58)32(19-27(5)64-47)55(13)22-25(2)3)29(7)39(30(8)45(60)66-33)67-34-21-48(10,62-14)41(59)31(9)65-34/h23-35,38-42,47,58-59H,16-22H2,1-15H3,(H2,51,52,53)/t26-,27-,28-,29+,30-,31+,32+,33-,34+,35+,38-,39+,40+,41+,42-,47+,48-,49-,50-/m1/s1