[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-4-[[3-[2-[2-[[(5S)-6-azanyl-5-benzamido-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-4-[[3-[2-[2-[[(5S)-6-azanyl-5-benzamido-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate Openeye Name: [[(3R)-4-[[3-[2-[2-[[(5S)-6-amino-5-benzamido-6-oxo-hexyl]amino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate CAS Name: [[(3R)-4-[[3-[2-[[2-[[(5S)-6-amino-5-benzamido-6-oxohexyl]amino]-2-oxoethyl]thio]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[(3R)-4-[[3-[2-[2-[[(5S)-6-amino-5-benzamido-6-oxohexyl]amino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-4-[[3-[2-[[2-[[(5S)-6-amino-5-benzamido-6-keto-hexyl]amino]-2-keto-ethyl]thio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butyl] hydrogen phosphate Formula: C36H55N10O19P3S MolecularWeight: 1056.863783

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCCCC(C(=O)N)NC(=O)C4=CC=CC=C4)O

Isomeric SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C36H55N10O19P3S/c1-36(2,18-62-68(59,60)65-67(57,58)61-16-23-28(64-66(54,55)56)27(49)35(63-23)46-20-44-26-30(37)42-19-43-32(26)46)29(50)34(53)41-13-11-24(47)40-14-15-69-17-25(48)39-12-7-6-10-22(31(38)51)45-33(52)21-8-4-3-5-9-21/h3-5,8-9,19-20,22-23,27-29,35,49-50H,6-7,10-18H2,1-2H3,(H2,38,51)(H,39,48)(H,40,47)(H,41,53)(H,45,52)(H,57,58)(H,59,60)(H2,37,42,43)(H2,54,55,56)/t22-,23+,27+,28+,29-,35+/m0/s1