Disodium 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulfonate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C26H16ClF2N5O8S2.2Na
Molecular Weight	709.993
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Disodium 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulfonate

Structure Search

SMILES

[Na+].[Na+].CC1=CC(=C(NC2=C3C(=O)C4=C(C=CC=C4)C(=O)C3=C(N)C(=C2)S([O-])(=O)=O)C(CNC5=NC(F)=NC(F)=C5Cl)=C1)S([O-])(=O)=O

InChI

InChIKey=BZDOIRTYNHIAPB-UHFFFAOYSA-L

InChI=1S/C26H18ClF2N5O8S2.2Na/c1-10-6-11(9-31-25-19(27)24(28)33-26(29)34-25)21(16(7-10)44(40,41)42)32-14-8-15(43(37,38)39)20(30)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36;;/h2-8,32H,9,30H2,1H3,(H,31,33,34)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

HIDE SMILES / InChI

Molecular Formula	C26H16ClF2N5O8S2
Molecular Weight	664.014
Charge	-2
Count

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

Molecular Formula	Na
Molecular Weight	22.98976928
Charge	1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:07:17 GMT 2025` Edited by `admin` on `Tue Apr 01 19:07:17 GMT 2025`
Record UNII	2S5926V7TB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt

Preferred Name

English

Disodium 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulfonate

Common Name

English

2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)

Systematic Name

English

Code System Code Type Description

CAS

84100-74-3