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

Details

Stereochemistry ABSOLUTE
Molecular Formula C23H31N5O9
Molecular Weight 521.5203
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((7S,9AS)-7-((2,5-DIOXO-1-PYRROLIDINYL)METHYL)OCTAHYDRO-2H-PYRIDO(1,2-A)PYRAZIN-2-YL)-5-PYRIMIDINYL

SMILES

[H][C@@]12CC[C@H](CN3C(=O)CCC3=O)CN1CCN(C2)C4=NC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=N4

InChI

InChIKey=QPVDXQSMGMJLOM-NGODEQECSA-N
InChI=1S/C23H31N5O9/c29-15-3-4-16(30)28(15)10-12-1-2-13-11-27(6-5-26(13)9-12)23-24-7-14(8-25-23)36-22-19(33)17(31)18(32)20(37-22)21(34)35/h7-8,12-13,17-20,22,31-33H,1-6,9-11H2,(H,34,35)/t12-,13-,17-,18-,19+,20-,22+/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H31N5O9
Molecular Weight 521.5203
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:42:18 GMT 2023
Edited
by admin
on Sat Dec 16 16:42:18 GMT 2023
Record UNII
Q4J462G6Y9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((7S,9AS)-7-((2,5-DIOXO-1-PYRROLIDINYL)METHYL)OCTAHYDRO-2H-PYRIDO(1,2-A)PYRAZIN-2-YL)-5-PYRIMIDINYL
Systematic Name English
CP-93,393 METABOLITE M7
Common Name English
2-((7S,9AS)-7-((2,5-DIOXO-1-PYRROLIDINYL)METHYL)OCTAHYDRO-2H-PYRIDO(1,2-A)PYRAZIN-2-YL)-5-PYRIMIDINYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
Code System Code Type Description
CAS
200870-14-0
Created by admin on Sat Dec 16 16:42:18 GMT 2023 , Edited by admin on Sat Dec 16 16:42:18 GMT 2023
PRIMARY
FDA UNII
Q4J462G6Y9
Created by admin on Sat Dec 16 16:42:18 GMT 2023 , Edited by admin on Sat Dec 16 16:42:18 GMT 2023
PRIMARY
PUBCHEM
156028115
Created by admin on Sat Dec 16 16:42:18 GMT 2023 , Edited by admin on Sat Dec 16 16:42:18 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
IN EXTENSIVE METABOLIZERS
PLASMA
PARENT -> METABOLITE
IN EXTENSIVE METABOLIZERS
URINE
PARENT -> METABOLITE
IN POOR METABOLIZERS
URINE