S-{1-[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ⁵,5λ⁵-dipho sphaheptadecan-17-yl} (2Z,6S)-2-methyl-6-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenethioate (non-preferred name)

More details:

• Systematic name

  S-{1-[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-dipho sphaheptadecan-17-yl} (2Z,6S)-2-methyl-6-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenethioate (non-preferred name)

• SMILES

  [H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)=C(/C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O CC(C)(COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)/C(/C)=C\CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@@]12C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O

• Std. InChi

  InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9-/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40?,44-,47+,48-/m0/s1

• Std. InChIKey

  QVDPWQVOSKJUES-KVEJBYQWSA-N

• Cite this record

  CSID:74854249, http://www.chemspider.com/Chemical-Structure.74854249.html (accessed 04:48, Apr 25, 2024)