[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-2-[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-(2-phenylethanoyloxy)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] 2-phenylethanoate

Systemtic Name: [(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-2-[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-(2-phenylethanoyloxy)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] 2-phenylethanoate Openeye Name: [(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-2-[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(2-phenylacetyl)oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] 2-phenylacetate CAS Name: 2-phenylacetic acid [(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-2-[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(1-oxo-2-phenylethoxy)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] ester IUPAC Name: [(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-2-[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-phenylacetate Traditional Name: 2-phenylacetic acid [(2R,3R,4S,5S)-5-adenin-9-yl-2-[[[[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-(2-phenylacetyl)oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] ester Formula: C36H40N10O21P4 MolecularWeight: 1072.652244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(=O)OC2C(OC(C2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)O)OC(=O)CC8=CC=CC=C8

Isomeric SMILES

C1=CC=C(C=C1)CC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]5[C@@H]([C@@H]([C@H](O5)N6C=NC7=C6N=CN=C7N)O)OC(=O)CC8=CC=CC=C8

InChI

InChI=1S/C36H40N10O21P4/c37-31-25-33(41-15-39-31)45(17-43-25)35-27(49)29(63-23(47)11-19-7-3-1-4-8-19)21(61-35)13-59-68(51,52)65-70(55,56)67-71(57,58)66-69(53,54)60-14-22-30(64-24(48)12-20-9-5-2-6-10-20)28(50)36(62-22)46-18-44-26-32(38)40-16-42-34(26)46/h1-10,15-18,21-22,27-30,35-36,49-50H,11-14H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,37,39,41)(H2,38,40,42)/t21-,22-,27-,28+,29-,30+,35-,36+/m1/s1