1,3-dimethyl-7-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]purine-2,6-dione Traditional Name: 7-[2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl]-1,3-dimethyl-xanthine Formula: C19H21N5O3S MolecularWeight: 399.46674

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C19H21N5O3S/c1-12-8-9-24(13-6-4-5-7-14(13)28-12)15(25)10-23-11-20-17-16(23)18(26)22(3)19(27)21(17)2/h4-7,11-12H,8-10H2,1-3H3/t12-/m0/s1