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Substance Name: Dotatate gallium Ga-68
RN: 1027785-90-5
UNII: 9L17Y0H71P
InChIKey: XBJPSVQFCQFGDC-DEWUXWIWSA-L

Molecular Formulas

  • C65-H86-Ga-N14-O19-S2.H
  • C65-H87-N14-O19-S2.Ga

Molecular Weight

  • 1500.5494
 
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Names and Synonyms

Name of Substance

  • Dotatate gallium Ga-68

Synonyms

  • (68Ga)Gallium dotatate
  • 68Ga-DOTATATE
  • DOTA-octreotate gallium Ga-68
  • Dotatate gallium Ga-68
  • Gallium (68Ga) DOTA-tate
  • Gallium 68 dotatate
  • Gallium dotatate, Ga-68
  • Gallium-DOTA-octreotate Ga-68
  • Gallium-DOTA-octreotate, Ga-68
  • Gatate

Registry Numbers

CAS Registry Number

  • 1027785-90-5

FDA UNII

  • 9L17Y0H71P

System Generated Number

  • 1027785905

Structure Descriptors

InChI

1S/C65H90N14O19S2.Ga/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1-3

InChIKey

XBJPSVQFCQFGDC-DEWUXWIWSA-L

Smiles

C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC3=[O][67Ga+3]456789[N]%10(CC[N]4(CC[N]5(CC[N]6(CC%10)CC(=O)[O-]7)C3)CC(=O)[O-]8)CC(=O)[O-]9)C(=O)N[C@@H](Cc%11ccc(O)cc%11)C(=O)N[C@H](Cc%12c[nH]c%13ccccc%12%13)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O