CALCOBUTROL SODIUM

Details

Stereochemistry	RACEMIC
Molecular Formula	C18H31N4O9.Ca.Na
Molecular Weight	510.528
Optical Activity	( + / - )
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Ca++].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

InChI

InChIKey=YZRJMLDIJKMCBB-FXUMYAARSA-K

InChI=1S/C18H34N4O9.Ca.Na/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;+1/p-3/t14-,15-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C18H31N4O9
Molecular Weight	447.4601
Charge	-3
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2011/201277Orig1s000ChemR.pdf | https://worldwide.espacenet.com/publicationDetails/biblio?DB=EPODOC&II=0&ND=3&adjacent=true&locale=en_EP&FT=D&date=19910925&CC=EP&NR=0448191A1&KC=A1 | https://www.ncbi.nlm.nih.gov/pubmed/11670244 | https://www.accessdata.fda.gov/drugsatfda_docs/nda/2011/201277Orig1s000ChemR.pdf

Calcobutrol, is a new macrocyclic polyhydroxylated gadolinium chelate derivative which can be used as a contrast agent for Magnetic Resonance Imaging (MRI) and component of Gadavist. Gadavist is a gadolinium-based contrast agent indicated for intravenous use in diagnostic MRI in adults and children (2 years of age and older) to detect and visualize areas with disrupted blood brain barrier (BBB) and/or abnormal vascularity of the central nervous system

Originator

Approval Year

PubMed

Title	Date	PubMed
Synthesis and Structure of a New Macrocyclic Polyhydroxylated Gadolinium Chelate Used as a Contrast Agent for Magnetic Resonance Imaging.	1997 Dec 17	11670244

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:47:44 UTC 2023` Edited by `admin` on `Sat Dec 16 10:47:44 UTC 2023`
Record UNII	PO5286589K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALCOBUTROL SODIUM

Common Name

English

CALCIUM SODIUM BUTROL

Common Name

English

1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETIC ACID, 10-(2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL)-, CALCIUM, SODIUM SALT (1:1), (R*,S*)-(±)-

Systematic Name

English

Code System Code Type Description

FDA UNII

PO5286589K