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

Systemtic Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] benzoate Openeye Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] benzoate CAS Name: benzoic acid [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] ester IUPAC Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate Traditional Name: benzoic acid [(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[[[[(2R,3R,4S,5S)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] ester Formula: C27H32N10O20P4 MolecularWeight: 940.493024

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OC2C(C(OC2N3C=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)O)O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=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)O)O

InChI

InChI=1S/C27H32N10O20P4/c28-21-15-23(32-8-30-21)36(10-34-15)25-19(40)17(38)13(52-25)6-50-58(42,43)55-60(46,47)57-61(48,49)56-59(44,45)51-7-14-18(39)20(54-27(41)12-4-2-1-3-5-12)26(53-14)37-11-35-16-22(29)31-9-33-24(16)37/h1-5,8-11,13-14,17-20,25-26,38-40H,6-7H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,28,30,32)(H2,29,31,33)/t13-,14-,17+,18-,19+,20-,25+,26-/m1/s1