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Substance Name: (2-Mercaptoethyl)amino-mitomycin/nucleotide 2GC10 complex
RN: 102046-87-7
InChIKey: SYOMCAJJHYEXNK-GQACZZGBSA-N

Molecular Formula

  • C95-H121-N40-O58-P9.1/2C18-H23-N3-O5-S

Molecular Weight

  • 6453.4395
 
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Names and Synonyms

Results Name

  • (2-Mercaptoethyl)amino-mitomycin/nucleotide 2GC10 complex

Synonyms

  • (2-Mercaptoethyl)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'-deoxyguantylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanosine compd. with (1aS-(1aalpha,8gbeta,8aalpha,8balpha))-8-((acetyloxy)methyl)-1,1a,2,8,8a,8b-hexahydro-6-((2-mercaptoethyl)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'-deoxyguantylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxy-, compd. with (1aS-(1aalpha,8gbeta,8aalpha,8balpha))-8-((acetyloxy)methyl)-1,1a,2,8,8a,8b-hexahydro-6-((2-mercaptoethyl)amino)-8a-methoxy-5-methylazirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione (2:1)

Registry Numbers

CAS Registry Number

  • 102046-87-7

System Generated Number

  • 0102046877

Molecular Formulas

Molecular Formula

  • C95-H121-N40-O58-P9.1/2C18-H23-N3-O5-S

Molecular Formula Fragments

  • C18-H23-N3-O5-S
  • C95-H121-N40-O58-P9
  • COMPONENT

Structure Descriptors

InChI

1S/2C95H121N40O58P9.C18H23N3O5S/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;1-8-13(19-4-5-27)16(24)12-10(7-26-9(2)22)18(25-3)17-11(20-17)6-21(18)14(12)15(8)23/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);10-11,17,19-20,27H,4-7H2,1-3H3/t;;10-,11+,17+,18-/m..1/s1

InChIKey

SYOMCAJJHYEXNK-GQACZZGBSA-N

Smiles

CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)C)C(=O)C(=C(C)C4=O)NCCS.NC5=Nc6c(ncn6C7CC(OP(=O)(O)OCC8OC(CC8OP(=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%16O)N%17C=CC(=NC%17=O)N)n%18cnc%19C(=O)NC(=Nc%18%19)N)N%20C=CC(=NC%20=O)N)n%21cnc%22C(=O)NC(=Nc%21%22)N)N%23C=CC(=NC%23=O)N)n%24cnc%25C(=O)NC(=Nc%24%25)N)N%26C=CC(=NC%26=O)N)n%27cnc%28C(=O)NC(=Nc%27%28)N)N%29C=CC(=NC%29=O)N)C(CO)O7)C(=O)N5.NC%30=Nc%31c(ncn%31C%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%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%41O)N%42C=CC(=NC%42=O)N)n%43cnc%44C(=O)NC(=Nc%43%44)N)N%45C=CC(=NC%45=O)N)n%46cnc%47C(=O)NC(=Nc%46%47)N)N%48C=CC(=NC%48=O)N)n%49cnc%50C(=O)NC(=Nc%49%50)N)N%51C=CC(=NC%51=O)N)n%52cnc%53C(=O)NC(=Nc%52%53)N)N%54C=CC(=NC%54=O)N)C(CO)O%32)C(=O)N%30