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Details

Stereochemistry EPIMERIC
Molecular Formula C17H24N4O9
Molecular Weight 428.3939
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-METHYL-3-(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)PROPYL

SMILES

CC(CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C

InChI

InChIKey=ZOCRHLSAHMGIFC-WCFSBYOISA-N
InChI=1S/C17H24N4O9/c1-7(5-29-16-11(24)9(22)10(23)12(30-16)15(26)27)4-21-6-18-13-8(21)14(25)20(3)17(28)19(13)2/h6-7,9-12,16,22-24H,4-5H2,1-3H3,(H,26,27)/t7?,9-,10-,11+,12-,16+/m0/s1

HIDE SMILES / InChI

Molecular Formula C17H24N4O9
Molecular Weight 428.3939
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:18:52 GMT 2023
Edited
by admin
on Sat Dec 16 16:18:52 GMT 2023
Record UNII
MPI93Q9SQM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-METHYL-3-(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)PROPYL
Systematic Name English
ISBUFYLLINE METABOLITE V
Common Name English
2-METHYL-3-(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)PROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
154731579
Created by admin on Sat Dec 16 16:18:52 GMT 2023 , Edited by admin on Sat Dec 16 16:18:52 GMT 2023
PRIMARY
CAS
154522-84-6
Created by admin on Sat Dec 16 16:18:52 GMT 2023 , Edited by admin on Sat Dec 16 16:18:52 GMT 2023
PRIMARY
FDA UNII
MPI93Q9SQM
Created by admin on Sat Dec 16 16:18:52 GMT 2023 , Edited by admin on Sat Dec 16 16:18:52 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE