(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-[6-azanyl-2-[(pyridin-4-ylamino)methyl]purin-9-yl]ethylsulfanyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-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-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-azanyl-2-[(pyridin-4-ylamino)methyl]purin-9-yl]ethylsulfanyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-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-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-amino-2-[(4-pyridylamino)methyl]purin-9-yl]ethylsulfanyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-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-amino-2-[(pyridin-4-ylamino)methyl]-9-purinyl]ethylthio]-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-9-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-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-amino-2-[(pyridin-4-ylamino)methyl]purin-9-yl]ethylsulfanyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-[6-amino-2-[(4-pyridylamino)methyl]purin-9-yl]ethylthio]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-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: C53H82N8O13S MolecularWeight: 1071.32898

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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)C)O)(C)OC)C)C)C(C(=O)O2)SCCN5C=NC6=C5N=C(N=C6N)CNC7=CC=NC=C7)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)C)O)(C)OC)C)C)[C@@H](C(=O)O2)SCCN5C=NC6=C5N=C(N=C6N)CNC7=CC=NC=C7)C

InChI

InChI=1S/C53H82N8O13S/c1-15-35-53(10)38(43(49(66)74-53)75-21-20-61-26-57-39-46(54)58-36(59-47(39)61)25-56-33-16-18-55-19-17-33)29(4)40(62)27(2)23-52(9,68-14)45(73-50-41(63)34(60(11)12)22-28(3)69-50)30(5)42(31(6)48(65)71-35)72-37-24-51(8,67-13)44(64)32(7)70-37/h16-19,26-32,34-35,37-38,41-45,50,63-64H,15,20-25H2,1-14H3,(H,55,56)(H2,54,58,59)/t27-,28-,29-,30+,31-,32+,34+,35-,37+,38+,41-,42+,43+,44+,45-,50+,51-,52-,53-/m1/s1