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Substance Name: ATN-2
RN: 119130-46-0
InChIKey: UHBWZLWDCQKNAP-XAMDKOBGSA-H

Note

  • Tumor imaging agent.

Molecular Formula

  • C50-H56-Ga-In-N7-O17.3H

Molecular Weight

  • 1210.7711
 
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Names and Synonyms

Name of Substance

  • ATN-2

Synonyms

  • (111)In-Atn-2
  • Indium(111)-atn-2

Systematic Name

  • Indate(3-)-111In, (aquahydroxygallate)(mu-(mono(2-(1-(13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21H,23H-porphin-2-yl)ethoxy)ethyl) N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycinato(8-)))-, trihydrogen

Registry Numbers

CAS Registry Number

  • 119130-46-0

System Generated Number

  • 0119130460

Molecular Formulas

Molecular Formula

  • C50-H56-Ga-In-N7-O17.3H

Molecular Formula Fragments

  • C50-H56-Ga-In-N7-O17
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C50H61N7O15.Ga.In.2H2O/c1-7-32-27(2)35-18-36-28(3)33(8-10-43(58)59)40(52-36)21-41-34(9-11-44(60)61)29(4)37(53-41)20-42-50(30(5)38(54-42)19-39(32)51-35)31(6)71-16-17-72-49(70)26-57(25-48(68)69)15-13-55(22-45(62)63)12-14-56(23-46(64)65)24-47(66)67;;;;/h7,18-21,31H,1,8-17,22-26H2,2-6H3,(H8,51,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69);;;2*1H2/q;2*+3;;/p-6/b35-18-,36-18-,37-20-,38-19-,39-19-,40-21-,41-21-,42-20-;;;;/i;;1-4;;

InChIKey

UHBWZLWDCQKNAP-XAMDKOBGSA-H

Smiles

[H+].[H+].[H+].Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[n-]4)c/c5n/c(c\c(c1CCC(=O)[O-])[n-]2)/C(=C5C)CCC(=O)[O-])C(C)OCCOC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C)C(=C3C)C=C.O.[OH-].[Ga+3].[111In+3]