5-((4-ISOTHIOCYANATOPHENYL)METHYL)-1-OXA-4,7,10-TRIAZACYCLODODECANE-4,7,10-TRIACETIC ACID, (5S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H30N4O7S
Molecular Weight	494.561
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 5-((4-ISOTHIOCYANATOPHENYL)METHYL)-1-OXA-4,7,10-TRIAZACYCLODODECANE-4,7,10-TRIACETIC ACID, (5S)-

Structure Search

SMILES

OC(=O)CN1CCOCCN(CC(O)=O)[C@@H](CC2=CC=C(C=C2)N=C=S)CN(CC(O)=O)CC1

InChI

InChIKey=VRELIIISCCUCHF-IBGZPJMESA-N

InChI=1S/C22H30N4O7S/c27-20(28)13-24-5-6-25(14-21(29)30)12-19(11-17-1-3-18(4-2-17)23-16-34)26(15-22(31)32)8-10-33-9-7-24/h1-4,19H,5-15H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H30N4O7S
Molecular Weight	494.561
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 22:39:44 GMT 2025` Edited by `admin` on `Tue Apr 01 22:39:44 GMT 2025`
Record UNII	GF985CJ2ES
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

P-SCN-BN-OXO-DO3A

Preferred Name

English

5-((4-ISOTHIOCYANATOPHENYL)METHYL)-1-OXA-4,7,10-TRIAZACYCLODODECANE-4,7,10-TRIACETIC ACID, (5S)-

Systematic Name

English

P-SCN-BN-OXO-DOTA

Common Name

English

1-OXA-4,7,10-TRIAZACYCLODODECANE-4,7,10-TRIACETIC ACID, 5-((4-ISOTHIOCYANATOPHENYL)METHYL)-, (5S)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

57345635

Created by admin on Tue Apr 01 22:39:44 GMT 2025 , Edited by admin on Tue Apr 01 22:39:44 GMT 2025

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FDA UNII

GF985CJ2ES

Created by admin on Tue Apr 01 22:39:44 GMT 2025 , Edited by admin on Tue Apr 01 22:39:44 GMT 2025

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CAS

1370442-99-1

Created by admin on Tue Apr 01 22:39:44 GMT 2025 , Edited by admin on Tue Apr 01 22:39:44 GMT 2025

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