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Details

Stereochemistry ABSOLUTE
Molecular Formula C67H95N13O18S3.Ga.H
Molecular Weight 1535.678
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Gallium (68Ga) rofapitide tetraxetan

SMILES

[H+].[68Ga+3].CCCCCC(=O)N[C@H]1CSCC2=CC(CSC[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C1=O)[C@@H](C)O)C([O-])=O)=CC(CSCCNC(=O)CN6CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC6)=C2

InChI

InChIKey=UWBFTPBTBRCKLM-DNBILXJJSA-K
InChI=1S/C67H99N13O18S3.Ga/c1-3-4-6-15-55(83)70-50-41-100-39-46-30-45(38-99-29-18-69-56(84)34-75-21-23-76(35-57(85)86)25-27-78(37-59(89)90)28-26-77(24-22-75)36-58(87)88)31-47(32-46)40-101-42-51(67(97)98)73-62(92)49(33-44-11-7-5-8-12-44)72-61(91)48(16-17-54(68)82)71-64(94)60(43(2)81)74-63(93)52-13-9-19-79(52)66(96)53-14-10-20-80(53)65(50)95;/h5,7-8,11-12,30-32,43,48-53,60,81H,3-4,6,9-10,13-29,33-42H2,1-2H3,(H2,68,82)(H,69,84)(H,70,83)(H,71,94)(H,72,91)(H,73,92)(H,74,93)(H,85,86)(H,87,88)(H,89,90)(H,97,98);/q;+3/p-3/t43-,48+,49+,50+,51+,52+,53+,60+;/m1./s1/i;1-2

HIDE SMILES / InChI

Molecular Formula H
Molecular Weight 1.0079
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Ga
Molecular Weight 67.928
Charge 3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C67H95N13O18S3
Molecular Weight 1466.743
Charge -4
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 17:20:11 GMT 2023
Edited
by admin
on Sat Dec 16 17:20:11 GMT 2023
Record UNII
UX1FR00T7Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Gallium (68Ga) rofapitide tetraxetan
INN  
Official Name English
[2,2',2''-{10-[2-(oxo-κO)-2-{[2-({[(12S,32S,5R,13R,16S,19S,22S)-19-(3-amino-3-oxopropyl)-16-benzyl-13-carboxy-5-hexanamido-22-[(1R)- 1-hydroxyethyl]-2,4,15,18,21,24-hexaoxo-7,11-dithia- 14,17,20,23-tetraaza-1(1,2),3(2,1)-dipyrrolidina-9(1,3)- benzenacyc
Systematic Name English
gallium (68Ga) rofapitide tetraxetan [INN]
Common Name English
Gallate(1-), [S-[[3-(mercaptomethyl)-5-[[[2-[[2-[4,7,10-tris[(carboxy-κO)methyl]-1,4,7,10-tetraazacyclododec-1-yl-κN1,κN4,κN7,κN10]acetyl-κO]amino]ethyl]thio]methyl]phenyl]methyl]-N-(1-oxohexyl)-L-cysteinyl-L-prolyl-L-prolyl-L-threonyl-L-glutaminyl
Systematic Name English
[2,2',2''-{10-[2-(oxo-κO)-2-{[2-({[(12S,32S,5R,13R,16S,19S,22S)-19-(3-amino-3-oxopropyl)-16-benzyl-13-carboxy-5-hexanamido-22-[(1R)-1-hydroxyethyl]-2,4,15,18,21,24-hexaoxo-7,11-dithia-14,17,20,23-tetraaza-1(1,2),3(2,1)-dipyrrolidina-9(1,3)-benzenacyclot
Systematic Name English
Code System Code Type Description
FDA UNII
UX1FR00T7Y
Created by admin on Sat Dec 16 17:20:11 GMT 2023 , Edited by admin on Sat Dec 16 17:20:11 GMT 2023
PRIMARY
INN
12463
Created by admin on Sat Dec 16 17:20:11 GMT 2023 , Edited by admin on Sat Dec 16 17:20:11 GMT 2023
PRIMARY
CAS
2584414-86-6
Created by admin on Sat Dec 16 17:20:11 GMT 2023 , Edited by admin on Sat Dec 16 17:20:11 GMT 2023
PRIMARY
NCI_THESAURUS
C199056
Created by admin on Sat Dec 16 17:20:11 GMT 2023 , Edited by admin on Sat Dec 16 17:20:11 GMT 2023
PRIMARY
PUBCHEM
167713252
Created by admin on Sat Dec 16 17:20:11 GMT 2023 , Edited by admin on Sat Dec 16 17:20:11 GMT 2023
PRIMARY
Related Record Type Details
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