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Details

Stereochemistry ACHIRAL
Molecular Formula C10H14N4O5S
Molecular Weight 302.307
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-propanesulfonic acid

SMILES

CN1C2=C(N(CCCS(O)(=O)=O)C=N2)C(=O)N(C)C1=O

InChI

InChIKey=RSTSVFVCHWLPHQ-UHFFFAOYSA-N
InChI=1S/C10H14N4O5S/c1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)4-3-5-20(17,18)19/h6H,3-5H2,1-2H3,(H,17,18,19)

HIDE SMILES / InChI

Approval Year

Name Type Language
1-(7-Theophyllinyl)-3-propanesulfonic acid
Preferred Name English
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-propanesulfonic acid
Systematic Name English
7H-Purine-7-propanesulfonic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID40168239
Created by admin on Tue Apr 01 19:07:13 GMT 2025 , Edited by admin on Tue Apr 01 19:07:13 GMT 2025
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CAS
1672-28-2
Created by admin on Tue Apr 01 19:07:13 GMT 2025 , Edited by admin on Tue Apr 01 19:07:13 GMT 2025
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ECHA (EC/EINECS)
216-805-7
Created by admin on Tue Apr 01 19:07:13 GMT 2025 , Edited by admin on Tue Apr 01 19:07:13 GMT 2025
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FDA UNII
Y8MLS4HKX7
Created by admin on Tue Apr 01 19:07:13 GMT 2025 , Edited by admin on Tue Apr 01 19:07:13 GMT 2025
PRIMARY
PUBCHEM
74285
Created by admin on Tue Apr 01 19:07:13 GMT 2025 , Edited by admin on Tue Apr 01 19:07:13 GMT 2025
PRIMARY