7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-8-(furan-2-ylmethylamino)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-8-(furan-2-ylmethylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(2-furylmethylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(2-furanylmethylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(2-furfurylamino)-3-methyl-xanthine Formula: C22H25N5O5 MolecularWeight: 439.4644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2NCC4=CC=CO4)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2NCC4=CC=CO4)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C22H25N5O5/c1-13-6-7-16(9-14(13)2)32-12-15(28)11-27-18-19(26(3)22(30)25-20(18)29)24-21(27)23-10-17-5-4-8-31-17/h4-9,15,28H,10-12H2,1-3H3,(H,23,24)(H,25,29,30)/t15-/m0/s1