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Substance Name: Indium In 111 pentetreotide [USAN]
RN: 159201-00-0
InChIKey: ONJXCGCIKIYAPL-UHFFFAOYSA-K

Classification Codes

  • Diagnostic Aid
  • Radioactive Agent

Molecular Formula

  • C63-H83-In-N13-O19-S2.H

Molecular Weight

  • 1506.3806
 
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Names and Synonyms

Name of Substance

  • Indium In 111 pentetreotide [USAN]
  • Pentetreotide

Synonyms

  • 111In-Pentetreotide
  • Indium In 111 pentetreotide
  • OctreoScan

Systematic Name

  • Indate(1-), (N-(2-((2-(bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (3-8)-disulfidato(4-))-, hydrogen, (R-(R*,R*))-

Registry Numbers

CAS Registry Number

  • 159201-00-0

System Generated Number

  • 0159201000

Molecular Formulas

Molecular Formula

  • C63-H83-In-N13-O19-S2.H

Molecular Formula Fragments

  • C63-H83-In-N13-O19-S2
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-3

InChIKey

ONJXCGCIKIYAPL-UHFFFAOYSA-K

Smiles

[H+].CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)Cc2c[nH]c3c2cccc3)Cc4ccccc4)NC(=O)C(Cc5ccccc5)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]