MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks
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The Swiss Initiative in Systems Biology
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Theophylline (USP)
Properties
Image
Occurences in reactions
MNX_ID
MNXM161554
#reac
in my sandbox
0
in MNXref (generic)
0
in models (compartimentalized)
0
formula
C
7
H
10
N
4
O
3
charge
0
mass
198.07529
reference
keggD:D06103
InChIKey
INQSMEFCAIHTJG-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
SMILES
Cn1c(=O)c2[nH]cnc2n(C)c1=O.O
Parent-child relations graph
Deprecated MNXref IDs graph
Similar chemical compounds in external resources
Identifier
Description
kegg.drug:D06103
keggD:D06103
Theophylline (USP)
Accurbron (TN)
Theophylline monohydrate
keggD:M_D06103
secondary/obsolete/fantasy identifier