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

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; (1R,2S,3S,4R)-1-(methylamino)pentane-1,2,3,4,5-pentol Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; (1R,2S,3S,4R)-1-(methylamino)pentane-1,2,3,4,5-pentol CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; (1R,2S,3S,4R)-1-(methylamino)pentane-1,2,3,4,5-pentol IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; (1R,2S,3S,4R)-1-(methylamino)pentane-1,2,3,4,5-pentol Traditional Name: (1R,2S,3S,4R)-1-(methylamino)pentane-1,2,3,4,5-pentol; theophylline Formula: C13H23N5O7 MolecularWeight: 361.35102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CN[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2.C6H15NO5/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-7-6(12)5(11)4(10)3(9)2-8/h3H,1-2H3,(H,8,9);3-12H,2H2,1H3/t;3-,4+,5+,6-/m.1/s1