2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 1,3,7-trimethylpurine-2,6-dione Traditional Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; caffeine Formula: C16H21N9O5 MolecularWeight: 419.39524

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=NC2=C(N1COCCO)NC(=NC2=O)N

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=NC2=C(N1COCCO)NC(=NC2=O)N

InChI

InChI=1S/C8H11N5O3.C8H10N4O2/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3,14H,1-2,4H2,(H3,9,11,12,15);4H,1-3H3