Fosifidancitinib disodium tetrahydrate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H19FN5O7P.2Na.4H2O
Molecular Weight	621.4177
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Fosifidancitinib disodium tetrahydrate

Structure Search

SMILES

O.O.O.O.[Na+].[Na+].COC1=C(F)C(C)=CC(NC2=NC=C(C)C(NC3=CC=C4OC(=O)N(COP([O-])([O-])=O)C4=C3)=N2)=C1

InChI

InChIKey=RCBCKCUPEVSDJT-UHFFFAOYSA-L

InChI=1S/C21H21FN5O7P.2Na.4H2O/c1-11-6-14(8-17(32-3)18(11)22)25-20-23-9-12(2)19(26-20)24-13-4-5-16-15(7-13)27(21(28)34-16)10-33-35(29,30)31;;;;;;/h4-9H,10H2,1-3H3,(H2,29,30,31)(H2,23,24,25,26);;;4*1H2/q;2*+1;;;;/p-2

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

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	C21H19FN5O7P
Molecular Weight	503.377
Charge	-2
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 `Sat Dec 16 15:39:00 UTC 2023` Edited by `admin` on `Sat Dec 16 15:39:00 UTC 2023`
Record UNII	VRA33ALI3I
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Fosifidancitinib disodium tetrahydrate

Common Name

English

2(3H)-Benzoxazolone, 5-[[2-[(4-fluoro-3-methoxy-5-methylphenyl)amino]-5-methyl-4-pyrimidinyl]amino]-3-[(phosphonooxy)methyl]-, sodium salt, hydrate (1:2:4)

Systematic Name

English

Code System Code Type Description

CAS

2211101-77-6

Created by admin on Sat Dec 16 15:39:00 UTC 2023 , Edited by admin on Sat Dec 16 15:39:00 UTC 2023

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FDA UNII

VRA33ALI3I

Created by admin on Sat Dec 16 15:39:00 UTC 2023 , Edited by admin on Sat Dec 16 15:39:00 UTC 2023

PRIMARY

PUBCHEM