Gallium (68Ga) rofapitide tetraxetan

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

Structure Search

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

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Name

Type

Language

Gallium (68Ga) rofapitide tetraxetan

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