ethyl 5-[3-[6-azanyl-9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoate

Systemtic Name: ethyl 5-[3-[6-azanyl-9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoate Openeye Name: ethyl 5-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-8-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoate CAS Name: 5-[[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-8-purinyl]prop-2-ynylamino]-oxomethyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-9-xanthenyl]benzoic acid ethyl ester IUPAC Name: ethyl 5-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate Traditional Name: 5-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-8-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoic acid ethyl ester Formula: C42H47N8O17P3 MolecularWeight: 1028.787263

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=C(C=C(C=C4)C(=O)NCC#CC5=NC6=C(N5C7C(C(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN=C6N)C(=O)OCC)C)C

Isomeric SMILES

CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=C(C=C(C=C4)C(=O)NCC#CC5=NC6=C(N5[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN=C6N)C(=O)OCC)C)C

InChI

InChI=1S/C42H47N8O17P3/c1-6-44-28-17-30-26(14-21(28)4)34(27-15-22(5)29(45-7-2)18-31(27)64-30)24-12-11-23(16-25(24)42(54)62-8-3)40(53)46-13-9-10-33-49-35-38(43)47-20-48-39(35)50(33)41-37(52)36(51)32(65-41)19-63-69(58,59)67-70(60,61)66-68(55,56)57/h11-12,14-18,20,32,36-37,41,44,51-52H,6-8,13,19H2,1-5H3,(H,46,53)(H,58,59)(H,60,61)(H2,43,47,48)(H2,55,56,57)/t32-,36-,37-,41-/m1/s1