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Substance Name: Calcobutrol [INN]
RN: 151878-23-8
UNII: J1A8830GE7
InChIKey: GCLKDXFGQNCFQW-UHFFFAOYSA-L

Molecular Formula

  • C18-H32-Ca-N4-O9

Molecular Weight

  • 488.548
 
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Names and Synonyms

Name of Substance

  • Calcobutrol [INN]

Synonyms

  • Calcium hydrogen 10-((1RS,2SR)-2,3-dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetate
  • Calcobutrol
  • UNII-J1A8830GE7

Systematic Name

  • Calcium hydrogen 10-((1RS,2SR)-2,3-dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetate.

Registry Numbers

CAS Registry Number

  • 151878-23-8

FDA UNII

  • J1A8830GE7

System Generated Number

  • 0151878238

Structure Descriptors

InChI

1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2

InChIKey

GCLKDXFGQNCFQW-UHFFFAOYSA-L

Smiles

C1C[N@@](CC(=O)O)CC[N@@](CC[N@@](CC[N@@]1CC(=O)[O-])CC(=O)[O-])[C@@H](CO)[C@@H](CO)O.[Ca+2]