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Substance Name: (4-Iodophenyl)amino-mitomycin/nucleotide 2GC10 complex
RN: 102046-85-5
InChIKey: BJJINJPDGAMOAJ-TXGGGZNTSA-N

Molecular Formula

  • C95-H121-N40-O58-P9.1/2C22-H22-I-N3-O5

Molecular Weight

  • 6595.3096
 
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Names and Synonyms

Results Name

  • (4-Iodophenyl)amino-mitomycin/nucleotide 2GC10 complex

Synonyms

  • (4-Iodophenyl)amino-mitomycin/nucleotide 2GC10 complex
  • 2'-Deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(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-iodophenyl)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')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(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-iodophenyl)amino)-8a-methoxy-5-methylazirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione (2:1)

Registry Numbers

CAS Registry Number

  • 102046-85-5

System Generated Number

  • 0102046855

Molecular Formulas

Molecular Formula

  • C95-H121-N40-O58-P9.1/2C22-H22-I-N3-O5

Molecular Formula Fragments

  • C22-H22-I-N3-O5
  • C95-H121-N40-O58-P9
  • COMPONENT

Structure Descriptors

InChI

1S/2C95H121N40O58P9.C22H22IN3O5/c2*96-56-1-6-126(91(143)111-56)61-11-36(137)47(176-61)22-166-194(148,149)190-42-17-67(132-32-107-72-77(132)117-87(102)122-82(72)139)181-52(42)27-171-196(152,153)187-39-14-63(128-8-3-58(98)113-93(128)145)178-49(39)24-168-200(160,161)192-44-19-69(134-34-109-74-79(134)119-89(104)124-84(74)141)183-54(44)29-173-198(156,157)189-41-16-65(130-10-5-60(100)115-95(130)147)180-51(41)26-170-202(164,165)193-45-20-70(135-35-110-75-80(135)120-90(105)125-85(75)142)184-55(45)30-174-199(158,159)188-40-15-64(129-9-4-59(99)114-94(129)146)179-50(40)25-169-201(162,163)191-43-18-68(133-33-108-73-78(133)118-88(103)123-83(73)140)182-53(43)28-172-197(154,155)186-38-13-62(127-7-2-57(97)112-92(127)144)177-48(38)23-167-195(150,151)185-37-12-66(175-46(37)21-136)131-31-106-71-76(131)116-86(101)121-81(71)138;1-10-17(24-13-6-4-12(23)5-7-13)20(29)16-14(9-31-11(2)27)22(30-3)21-15(25-21)8-26(22)18(16)19(10)28/h2*1-10,31-55,61-70,136-137H,11-30H2,(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)(H2,96,111,143)(H2,97,112,144)(H2,98,113,145)(H2,99,114,146)(H2,100,115,147)(H3,101,116,121,138)(H3,102,117,122,139)(H3,103,118,123,140)(H3,104,119,124,141)(H3,105,120,125,142);4-7,14-15,21,24-25H,8-9H2,1-3H3/t;;14-,15+,21+,22-/m..1/s1

InChIKey

BJJINJPDGAMOAJ-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(I)cc5.NC6=Nc7c(ncn7C8CC(OP(=O)(O)OCC9OC(CC9OP(=O)(O)OCC%10OC(CC%10OP(=O)(O)OCC%11OC(CC%11OP(=O)(O)OCC%12OC(CC%12OP(=O)(O)OCC%13OC(CC%13OP(=O)(O)OCC%14OC(CC%14OP(=O)(O)OCC%15OC(CC%15OP(=O)(O)OCC%16OC(CC%16OP(=O)(O)OCC%17OC(CC%17O)N%18C=CC(=NC%18=O)N)n%19cnc%20C(=O)NC(=Nc%19%20)N)N%21C=CC(=NC%21=O)N)n%22cnc%23C(=O)NC(=Nc%22%23)N)N%24C=CC(=NC%24=O)N)n%25cnc%26C(=O)NC(=Nc%25%26)N)N%27C=CC(=NC%27=O)N)n%28cnc%29C(=O)NC(=Nc%28%29)N)N%30C=CC(=NC%30=O)N)C(CO)O8)C(=O)N6.NC%31=Nc%32c(ncn%32C%33CC(OP(=O)(O)OCC%34OC(CC%34OP(=O)(O)OCC%35OC(CC%35OP(=O)(O)OCC%36OC(CC%36OP(=O)(O)OCC%37OC(CC%37OP(=O)(O)OCC%38OC(CC%38OP(=O)(O)OCC%39OC(CC%39OP(=O)(O)OCC%40OC(CC%40OP(=O)(O)OCC%41OC(CC%41OP(=O)(O)OCC%42OC(CC%42O)N%43C=CC(=NC%43=O)N)n%44cnc%45C(=O)NC(=Nc%44%45)N)N%46C=CC(=NC%46=O)N)n%47cnc%48C(=O)NC(=Nc%47%48)N)N%49C=CC(=NC%49=O)N)n%50cnc%51C(=O)NC(=Nc%50%51)N)N%52C=CC(=NC%52=O)N)n%53cnc%54C(=O)NC(=Nc%53%54)N)N%55C=CC(=NC%55=O)N)C(CO)O%33)C(=O)N%31