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Substance Name: Guanosine, 2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3-)-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-thymidylyl-(5'-3')-2'-deoxyadenylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxy-, compd. with (1aS-(1aalpha,8beta,8aalpha,8balpha))-8-((acetyloxy)methyl)-1,1a,2,8,8a,8b-hexahydro-6-((4-hydroxyphenyl)amino)-8a-methoxy-5-methylazirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione (2:1)
RN: 102046-83-3
InChIKey: JYVIZMFAENUJAZ-TXGGGZNTSA-N

Molecular Formula

  • C96-H122-N39-O58-P9.1/2C22-H23-N3-O6

Molecular Weight

  • 6483.4403
 
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Names and Synonyms

Synonym

  • 2'-Deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3-)-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-thymidylyl-(5'-3')-2'-deoxyadenylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanosine compd. with (1aS-(1aalpha,8beta,8aalpha,8balpha))-8-((acetyloxy)methyl)-1,1a,2,8,8a,8b-hexahydro-6-((4-hydroxyphenyl)amino)-8a-methoxy-5-methylazirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione (2:1)

Systematic Name

  • Guanosine, 2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3-)-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-thymidylyl-(5'-3')-2'-deoxyadenylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxy-, compd. with (1aS-(1aalpha,8beta,8aalpha,8balpha))-8-((acetyloxy)methyl)-1,1a,2,8,8a,8b-hexahydro-6-((4-hydroxyphenyl)amino)-8a-methoxy-5-methylazirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione (2:1)

Registry Numbers

CAS Registry Number

  • 102046-83-3

System Generated Number

  • 0102046833

Molecular Formulas

Molecular Formula

  • C96-H122-N39-O58-P9.1/2C22-H23-N3-O6

Molecular Formula Fragments

  • C22-H23-N3-O6
  • C96-H122-N39-O58-P9
  • COMPONENT

Structure Descriptors

InChI

1S/2C96H122N39O58P9.C22H23N3O6/c2*1-37-20-130(96(147)125-83(37)138)66-15-43(189-199(158,159)174-30-57-47(19-71(184-57)135-36-112-76-82(135)120-91(105)124-87(76)142)193-201(162,163)169-25-52-42(14-65(179-52)129-9-5-61(100)116-95(129)146)188-197(154,155)172-28-55-45(17-69(182-55)133-34-110-74-80(133)118-89(103)122-85(74)140)190-194(148,149)166-22-49-38(137)10-62(176-49)126-6-2-58(97)113-92(126)143)53(180-66)26-170-202(164,165)191-44-16-67(131-32-108-72-77(101)106-31-107-78(72)131)181-54(44)27-171-196(152,153)187-41-13-64(128-8-4-60(99)115-94(128)145)178-51(41)24-168-200(160,161)192-46-18-70(134-35-111-75-81(134)119-90(104)123-86(75)141)183-56(46)29-173-198(156,157)186-40-12-63(127-7-3-59(98)114-93(127)144)177-50(40)23-167-195(150,151)185-39-11-68(175-48(39)21-136)132-33-109-73-79(132)117-88(102)121-84(73)139;1-10-17(23-12-4-6-13(27)7-5-12)20(29)16-14(9-31-11(2)26)22(30-3)21-15(24-21)8-25(22)18(16)19(10)28/h2*2-9,20,31-36,38-57,62-71,136-137H,10-19,21-30H2,1H3,(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H2,97,113,143)(H2,98,114,144)(H2,99,115,145)(H2,100,116,146)(H2,101,106,107)(H,125,138,147)(H3,102,117,121,139)(H3,103,118,122,140)(H3,104,119,123,141)(H3,105,120,124,142);4-7,14-15,21,23-24,27H,8-9H2,1-3H3/t;;14-,15+,21+,22-/m..1/s1

InChIKey

JYVIZMFAENUJAZ-TXGGGZNTSA-N

Smiles

CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)C)C(=O)C(=C(C)C4=O)Nc5ccc(O)cc5.CC6=CN(C7CC(OP(=O)(O)OCC8OC(CC8OP(=O)(O)OCC9OC(CC9OP(=O)(O)OCC%10OC(CC%10OP(=O)(O)OCC%11OC(CC%11O)N%12C=CC(=NC%12=O)N)n%13cnc%14C(=O)NC(=Nc%13%14)N)N%15C=CC(=NC%15=O)N)n%16cnc%17C(=O)NC(=Nc%16%17)N)C(COP(=O)(O)OC%18CC(OC%18COP(=O)(O)OC%19CC(OC%19COP(=O)(O)OC%20CC(OC%20COP(=O)(O)OC%21CC(OC%21COP(=O)(O)OC%22CC(OC%22CO)n%23cnc%24C(=O)NC(=Nc%23%24)N)N%25C=CC(=NC%25=O)N)n%26cnc%27C(=O)NC(=Nc%26%27)N)N%28C=CC(=NC%28=O)N)n%29cnc%30c(N)ncnc%29%30)O7)C(=O)NC6=O.CC%31=CN(C%32CC(OP(=O)(O)OCC%33OC(CC%33OP(=O)(O)OCC%34OC(CC%34OP(=O)(O)OCC%35OC(CC%35OP(=O)(O)OCC%36OC(CC%36O)N%37C=CC(=NC%37=O)N)n%38cnc%39C(=O)NC(=Nc%38%39)N)N%40C=CC(=NC%40=O)N)n%41cnc%42C(=O)NC(=Nc%41%42)N)C(COP(=O)(O)OC%43CC(OC%43COP(=O)(O)OC%44CC(OC%44COP(=O)(O)OC%45CC(OC%45COP(=O)(O)OC%46CC(OC%46COP(=O)(O)OC%47CC(OC%47CO)n%48cnc%49C(=O)NC(=Nc%48%49)N)N%50C=CC(=NC%50=O)N)n%51cnc%52C(=O)NC(=Nc%51%52)N)N%53C=CC(=NC%53=O)N)n%54cnc%55c(N)ncnc%54%55)O%32)C(=O)NC%31=O