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2-(3-(1-(1-(4-(((2-amino-7H-purin-6-yl)oxy)methyl)phenyl)-3,43-dioxo-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxa-2,42-diazapentatetracontan-45-yl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-(3-((2-(5-(4-((2,4-diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenoxy)pentanamido)ethyl)amino)-3-oxopropyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

Catalog No. :
ACPJAP212
CAS No. :
1613713-13-5
Molecular Formula :
C89H125N15O26S2
Molecular Weight :
1885.19

IUPAC Name:2-((E)-3-((E)-1-(1-(4-(((2-amino-7H-purin-6-yl)oxy)methyl)phenyl)-3,43-dioxo-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxa-2,42-diazapentatetracontan-45-yl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-(3-((2-(5-(4-((2,4-diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenoxy)pentanamido)ethyl)amino)-3-oxopropyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

2-(3-(1-(1-(4-(((2-amino-7H-purin-6-yl)oxy)methyl)phenyl)-3,43-dioxo-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxa-2,42-diazapentatetracontan-45-yl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-(3-((2-(5-(4-((2,4-diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenoxy)pentanamido)ethyl)amino)-3-oxopropyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate structure diagram
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Product Name2-(3-(1-(1-(4-(((2-amino-7H-purin-6-yl)oxy)methyl)phenyl)-3,43-dioxo-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxa-2,42-diazapentatetracontan-45-yl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-(3-((2-(5-(4-((2,4-diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenoxy)pentanamido)ethyl)amino)-3-oxopropyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
IUPAC Name2-((E)-3-((E)-1-(1-(4-(((2-amino-7H-purin-6-yl)oxy)methyl)phenyl)-3,43-dioxo-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxa-2,42-diazapentatetracontan-45-yl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-(3-((2-(5-(4-((2,4-diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenoxy)pentanamido)ethyl)amino)-3-oxopropyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
Molecular FormulaC89H125N15O26S2
Molecular Weight1885.19
SMILESO=C(NCC1=CC=C(C=C1)COC2=NC(=NC=3N=CNC32)N)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C5=CC=C(C=C5C(C4=CC=CC6=[N+](C=7C=CC(=CC7C6(C)C)S(=O)(=O)[O-])CCC(=O)NCCNC(=O)CCCCOC8=C(OC)C=C(C=C8OC)CC9=CN=C(N=C9N)N)(C)C)S(=O)(=O)O
InChI KeyQTJGQNHHCOVSTL-UHFFFAOYSA-N
Synonym3H-Indolium, 2-[3-[1-[45-[4-[[(2-amino-9H-purin-6-yl)oxy]methyl]phenyl]-3,43-dioxo-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-4,44-diazapentatetracont-1-yl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-[3-[[2-[[5-[4-[(2,4-diamino-5-pyrimidinyl)methyl]-2,6-dimethoxyphenoxy]-1-oxopentyl]amino]ethyl]amino]-3-oxopropyl]-3,3-dimethyl-5-sulfo-, inner salt
CAS No.1613713-13-5

Synthetic Route by SureRoute

1. ACPJAP212 Molecular Building Block Synthetic Route

Source: SureRouteAuthor: aifchem

  1. reactant_1 route compound structure diagram
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  2. Plus
  3. reactant_2 route compound structure diagram
    --
  4. Then
  5. ACPJAP212 route product structure diagram
    ACPJAP2121613713-13-5
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2. ACPJAP212 Molecular Building Block Synthetic Route

Source: SureRouteAuthor: aifchem

  1. reactant_1 route compound structure diagram
    --
  2. Plus
  3. reactant_2 route compound structure diagram
    --
  4. Then
  5. ACPJAP212 route product structure diagram
    ACPJAP2121613713-13-5
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