U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C18H24N4O15S
Molecular Weight 568.466
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(2-((2-(2-METHYLSULFONYLOXYETHYLAMINO)-3,5-DINITRO-BENZOYL)AMINO)ETHOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CS(=O)(=O)OCCNC1=C(C=C(C=C1C(=O)NCCO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O

InChI

InChIKey=HDZNPVPFCPSKIP-PYOGLGTISA-N
InChI=1S/C18H24N4O15S/c1-38(33,34)36-5-3-19-11-9(6-8(21(29)30)7-10(11)22(31)32)16(26)20-2-4-35-18-14(25)12(23)13(24)15(37-18)17(27)28/h6-7,12-15,18-19,23-25H,2-5H2,1H3,(H,20,26)(H,27,28)/t12-,13-,14+,15-,18+/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H24N4O15S
Molecular Weight 568.466
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:10:01 GMT 2023
Edited
by admin
on Sat Dec 16 16:10:01 GMT 2023
Record UNII
VP4P058R6N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(2-((2-(2-METHYLSULFONYLOXYETHYLAMINO)-3,5-DINITRO-BENZOYL)AMINO)ETHOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
PR-104 METABOLITE M9
Common Name English
Code System Code Type Description
PUBCHEM
154562210
Created by admin on Sat Dec 16 16:10:01 GMT 2023 , Edited by admin on Sat Dec 16 16:10:01 GMT 2023
PRIMARY
FDA UNII
VP4P058R6N
Created by admin on Sat Dec 16 16:10:01 GMT 2023 , Edited by admin on Sat Dec 16 16:10:01 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA; URINE
PARENT -> METABOLITE
PLASMA; URINE