N-(3-HYDROXY-5-((1,4,5,6-TETRAHYDRO-5-HYDROXY-2-PYRIMIDINYL)AMINO)BENZOYL)GLYCYL-3-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)-.BETA.-ALANINE MONOPHOSPHATE MONOHYDRATE, (3S)-

Details

Stereochemistry	EPIMERIC
Molecular Formula	C22H23BrClN5O7.H2O.H3O4P
Molecular Weight	700.815
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-(3-HYDROXY-5-((1,4,5,6-TETRAHYDRO-5-HYDROXY-2-PYRIMIDINYL)AMINO)BENZOYL)GLYCYL-3-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)-.BETA.-ALANINE MONOPHOSPHATE MONOHYDRATE, (3S)-

Structure Search

SMILES

O.OP(O)(O)=O.OC1CNC(NC2=CC(O)=CC(=C2)C(=O)NCC(=O)N[C@@H](CC(O)=O)C3=CC(Cl)=CC(Br)=C3O)=NC1

InChI

InChIKey=WCYGYXWVDYOIDX-RMRYJAPISA-N

InChI=1S/C22H23BrClN5O7.H3O4P.H2O/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22;1-5(2,3)4;/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28);(H3,1,2,3,4);1H2/t17-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	H3O4P
Molecular Weight	97.9952
Charge	0
Count

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

Molecular Formula	C22H23BrClN5O7
Molecular Weight	584.804
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	1 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:48:26 GMT 2023` Edited by `admin` on `Sat Dec 16 13:48:26 GMT 2023`
Record UNII	TVO1CK6EHA
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-(3-HYDROXY-5-((1,4,5,6-TETRAHYDRO-5-HYDROXY-2-PYRIMIDINYL)AMINO)BENZOYL)GLYCYL-3-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)-.BETA.-ALANINE MONOPHOSPHATE MONOHYDRATE, (3S)-

Systematic Name

English

(3S)-N-(3-HYDROXY-5-((1,4,5,6-TETRAHYDRO-5-HYDROXY-2-PYRIMIDINYL)AMINO)BENZOYL)GLYCYL-3-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)-.BETA.-ALANINE MONOPHOSPHATE (1:1) (SALT) MONOHYDRATE

Systematic Name

English

Code System Code Type Description

PUBCHEM

131842144

Created by admin on Sat Dec 16 13:48:26 GMT 2023 , Edited by admin on Sat Dec 16 13:48:26 GMT 2023

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FDA UNII

TVO1CK6EHA

Created by admin on Sat Dec 16 13:48:26 GMT 2023 , Edited by admin on Sat Dec 16 13:48:26 GMT 2023

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