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1,3,7-trimethylpurine-2,6-dione hydrate

1,3,7-trimethylpurine-2,6-dione hydrate

Systemtic Name:1,3,7-trimethylpurine-2,6-dione hydrate
Openeye Name:1,3,7-trimethylpurine-2,6-dione hydrate
CAS Name:1,3,7-trimethylpurine-2,6-dione hydrate
IUPAC Name:1,3,7-trimethylpurine-2,6-dione hydrate
Traditional Name:caffeine hydrate
Formula: C8H12N4O3
MolecularWeight: 212.20588
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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O


Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O


InChI

InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2


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