8-(p-Sulfophenyl)theophylline hydrate
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid;hydrate
Molecular Identity
8-(p-Sulfophenyl)theophylline hydrate
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid;hydrate
PubChem CID: 18528136
2D Structure
Properties
C13H14N4O6S
Molecular Formula
354.34
Molecular Weight
g/mol
354.0634
Exact Mass
Da
133
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
7
H-Bond Acceptors
610
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O.OIsomeric SMILES
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O.OSynonyms(15)
8-(p-Sulfophenyl)theophylline hydrate4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid;hydrateMFCD00545717MLS000859938CHEMBL1697922C13H14N4O6SHMS2230M12HMS3373H03AKOS024360233SMR000326799SPT8-(p-Sulfophenyl)theophylline hydrate, solidST509900654-(1,3-dimethyl-2,6-dioxo-1,3-dihydropurin-8-yl)benzenesulfonic acid, hydrate4-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid hemihydrate
Data from PubChem (NCBI)
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Drug Network
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