7-[(3-bromanyl-4-methoxy-phenyl)methyl]-1,3-diethyl-8-(thian-4-ylamino)purine-2,6-dione

Systemtic Name: 7-[(3-bromanyl-4-methoxy-phenyl)methyl]-1,3-diethyl-8-(thian-4-ylamino)purine-2,6-dione Openeye Name: 7-[(3-bromo-4-methoxy-phenyl)methyl]-1,3-diethyl-8-(tetrahydrothiopyran-4-ylamino)purine-2,6-dione CAS Name: 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-(4-thianylamino)purine-2,6-dione IUPAC Name: 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-(thian-4-ylamino)purine-2,6-dione Traditional Name: 7-(3-bromo-4-methoxy-benzyl)-1,3-diethyl-8-(tetrahydrothiopyran-4-ylamino)xanthine Formula: C22H28BrN5O3S MolecularWeight: 522.45842

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)NC3CCSCC3)CC4=CC(=C(C=C4)OC)Br

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)NC3CCSCC3)CC4=CC(=C(C=C4)OC)Br

InChI

InChI=1S/C22H28BrN5O3S/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(13-14-6-7-17(31-3)16(23)12-14)21(25-19)24-15-8-10-32-11-9-15/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H,24,25)