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

Details

Stereochemistry UNKNOWN
Molecular Formula C13H20N4O4
Molecular Weight 296.3223
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-(4,5-DIHYDROXYHEXYL)-3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE

SMILES

CC(O)C(O)CCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

InChI

InChIKey=ZJBOLBRXIQZJSF-UHFFFAOYSA-N
InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C13H20N4O4
Molecular Weight 296.3223
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:43:10 UTC 2023
Edited
by admin
on Sat Dec 16 16:43:10 UTC 2023
Record UNII
8742KHC2CC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-(4,5-DIHYDROXYHEXYL)-3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE
Systematic Name English
1H-PURINE-2,6-DIONE, 1-(4,5-DIHYDROXYHEXYL)-3,7-DIHYDRO-3,7-DIMETHYL-
Systematic Name English
C 21250
Common Name English
1-(4,5-DIHYDROXYHEXYL)THEOBROMINE
Common Name English
1-(4,5-DIHYDROXYHEXYL)-3,7-DIMETHYLXANTHINE
Systematic Name English
PENTOXIFYLLINE METABOLITE M-3
Common Name English
Code System Code Type Description
CAS
6493-08-9
Created by admin on Sat Dec 16 16:43:10 UTC 2023 , Edited by admin on Sat Dec 16 16:43:10 UTC 2023
PRIMARY
PUBCHEM
18466971
Created by admin on Sat Dec 16 16:43:10 UTC 2023 , Edited by admin on Sat Dec 16 16:43:10 UTC 2023
PRIMARY
FDA UNII
8742KHC2CC
Created by admin on Sat Dec 16 16:43:10 UTC 2023 , Edited by admin on Sat Dec 16 16:43:10 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE