2-azanylethanesulfonic acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-azanylethanesulfonic acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-aminoethanesulfonic acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-aminoethanesulfonic acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-aminoethanesulfonic acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: 2-aminoethanesulfonic acid; caffeine Formula: C10H17N5O5S MolecularWeight: 319.33748

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N4O2.C2H7NO3S/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;3-1-2-7(4,5)6/h4H,1-3H3;1-3H2,(H,4,5,6)