[(2R,3R,4S,5R,6R)-6-[10-[2-azanyl-6-[(4-bromanylthiophen-2-yl)methyl]purin-9-yl]decoxy]-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]methyl benzoate

Systemtic Name: [(2R,3R,4S,5R,6R)-6-[10-[2-azanyl-6-[(4-bromanylthiophen-2-yl)methyl]purin-9-yl]decoxy]-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]methyl benzoate Openeye Name: [(2R,3R,4S,5R,6R)-6-[10-[2-amino-6-[(4-bromo-2-thienyl)methyl]purin-9-yl]decoxy]-3,4,5-tribenzoyloxy-tetrahydropyran-2-yl]methyl benzoate CAS Name: benzoic acid [(2R,3R,4S,5R,6R)-6-[10-[2-amino-6-[(4-bromo-2-thiophenyl)methyl]-9-purinyl]decoxy]-3,4,5-tribenzoyloxy-2-oxanyl]methyl ester IUPAC Name: [(2R,3R,4S,5R,6R)-6-[10-[2-amino-6-[(4-bromothiophen-2-yl)methyl]purin-9-yl]decoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate Traditional Name: benzoic acid [(2R,3R,4S,5R,6R)-6-[10-[2-amino-6-[(4-bromo-2-thienyl)methyl]purin-9-yl]decoxy]-3,4,5-tribenzoyloxy-tetrahydropyran-2-yl]methyl ester Formula: C54H54BrN5O10S MolecularWeight: 1045.00306

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OCCCCCCCCCCN3C=NC4=C(N=C(N=C43)N)CC5=CC(=CS5)Br)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCCCCCCCCCN3C=NC4=C(N=C(N=C43)N)CC5=CC(=CS5)Br)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8

InChI

InChI=1S/C54H54BrN5O10S/c55-40-31-41(71-34-40)32-42-44-48(59-54(56)58-42)60(35-57-44)29-19-5-3-1-2-4-6-20-30-65-53-47(70-52(64)39-27-17-10-18-28-39)46(69-51(63)38-25-15-9-16-26-38)45(68-50(62)37-23-13-8-14-24-37)43(67-53)33-66-49(61)36-21-11-7-12-22-36/h7-18,21-28,31,34-35,43,45-47,53H,1-6,19-20,29-30,32-33H2,(H2,56,58,59)/t43-,45-,46+,47-,53-/m1/s1