1,3-dimethyl-7H-purine-2,6-dione; 6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 6-(methylamino)hexane-1,2,3,4,5-pentol; theophylline Formula: C14H25N5O7 MolecularWeight: 375.3776

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C(C(C(CO)O)O)O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CNCC(C(C(C(CO)O)O)O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2.C7H17NO5/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-8-2-4(10)6(12)7(13)5(11)3-9/h3H,1-2H3,(H,8,9);4-13H,2-3H2,1H3