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Substance Name: Actinomycin D-dATGCAT complex
RN: 53360-01-3
InChIKey: TYHGOBNRIONSAQ-LHEMYKEMSA-N

Molecular Formula

  • C62-H86-N12-O16.2C59-H75-N22-O34-P5

Molecular Weight

  • 4837.8924
 
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Names and Synonyms

Name of Substance

  • Actinomycin D-dATGCAT complex

Synonyms

  • Addatgcat
  • d(Apgpcpt)2-actinomycin D complex

Systematic Name

  • Actinomycin D, compd. with thymidylyl-(5'-3')-2'-deoxyadenylyl-(5'-3')-2'-deoxycytidylyl-(5'-3')-2'-deoxyguanylyl-(5'-3')-thymidylyl-(5'-3')-2'-deoxyadenosine (1:1)

Registry Numbers

CAS Registry Number

  • 53360-01-3

System Generated Number

  • 0053360013

Molecular Formulas

Molecular Formula

  • C62-H86-N12-O16.2C59-H75-N22-O34-P5

Molecular Formula Fragments

  • C59-H75-N22-O34-P5
  • C62-H86-N12-O16
  • COMPONENT

Structure Descriptors

InChI

1S/C62H86N12O16.2C59H75N22O34P5/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81;2*1-24-11-77(58(88)74-53(24)84)39-5-26(83)33(106-39)14-100-116(90,91)114-30-9-43(80-22-69-46-49(62)65-20-67-51(46)80)109-36(30)17-103-118(94,95)112-28-7-40(76-4-3-38(60)71-57(76)87)107-34(28)15-102-120(98,99)115-31-10-44(81-23-70-47-52(81)72-56(63)73-55(47)86)110-37(31)18-104-119(96,97)113-29-8-41(78-12-25(2)54(85)75-59(78)89)108-35(29)16-101-117(92,93)111-27-6-42(105-32(27)13-82)79-21-68-45-48(61)64-19-66-50(45)79/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79);2*3-4,11-12,19-23,26-37,39-44,82-83H,5-10,13-18H2,1-2H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H2,60,71,87)(H2,61,64,66)(H2,62,65,67)(H,74,84,88)(H,75,85,89)(H3,63,72,73,86)/t;2*26-,27-,28-,29?,30-,31+,32+,33+,34+,35+,36+,37+,39+,40+,41+,42-,43+,44+/m.00/s1

InChIKey

TYHGOBNRIONSAQ-LHEMYKEMSA-N

Smiles

Cc1ccc(c2c1oc-3c(c(=O)c(c(c3n2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C.Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@@H]5C[C@@H](O[C@@H]5COP(=O)(O)OC6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@H](O[C@@H]7CO)n8cnc9c8ncnc9N)n1cc(c(=O)[nH]c1=O)C)n1cnc2c1[nH]c(nc2=O)N)n1ccc(nc1=O)N)n1cnc2c1ncnc2N)O.Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@@H]5C[C@@H](O[C@@H]5COP(=O)(O)OC6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@H](O[C@@H]7CO)n8cnc9c8ncnc9N)n1cc(c(=O)[nH]c1=O)C)n1cnc2c1[nH]c(nc2=O)N)n1ccc(nc1=O)N)n1cnc2c1ncnc2N)O