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Chemistry

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Also known as:
Molecular Formula
C18H31GdN4O9
Molecular Weight
604.7  g/mol
InChI Key
ZPDFIIGFYAHNSK-FUISWZMFSA-K

Gadobutrol
1 2D Structure

Gadobutrol

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
2.1.2 InChI
InChI=1S/C18H34N4O9.Gd/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;+3/p-3/t14-,15?;/m1./s1
2.1.3 InChI Key
ZPDFIIGFYAHNSK-FUISWZMFSA-K
2.1.4 Canonical SMILES
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]
2.1.5 Isomeric SMILES
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)C(CO)O)CC(=O)[O-].[Gd+3]
2.2 Create Date
2012-03-21
3 Chemical and Physical Properties
Molecular Weight 604.7 g/mol
Molecular Formula C18H31GdN4O9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Exact Mass605.13321 g/mol
Monoisotopic Mass605.13321 g/mol
Topological Polar Surface Area194 A^2
Heavy Atom Count32
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

USDMF

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01

AES 2024
Not Confirmed
  • fda
  • EDQM
  • WHO-GMP

Virtual BoothBiophore is a research-driven global pharmaceutical company focused on niche APIs for the generic industry.

Flag India
Digital Content Digital Content

GDUFA

DMF Review : Complete

Rev. Date : 2020-08-04

Pay. Date : 2020-06-23

DMF Number : 33420

Submission : 2019-09-10

Status : Active

Type : II

Biophore

02

Bayer Ag

Germany

USDMF

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AES 2024
Not Confirmed

02

Bayer Ag

Germany
arrow
AES 2024
Not Confirmed

GDUFA

DMF Review : N/A

Rev. Date :

Pay. Date :

DMF Number : 13061

Submission : 1998-07-07

Status : Active

Type : II

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03

AES 2024
Not Confirmed

05

AES 2024
Not Confirmed

05

AES 2024
Not Confirmed

GDUFA

DMF Review : Complete

Rev. Date : 2024-01-08

Pay. Date : 2023-12-13

DMF Number : 39149

Submission : 2023-11-30

Status : Active

Type : II

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