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

Systemtic Name: 8-(furan-2-ylmethylamino)-3-methyl-7-[(2S)-3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-furylmethylamino)-7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(2-furanylmethylamino)-7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(2-furfurylamino)-7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-xanthine Formula: C21H23N5O5 MolecularWeight: 425.43782

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5O5/c1-13-5-7-15(8-6-13)31-12-14(27)11-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-10-16-4-3-9-30-16/h3-9,14,27H,10-12H2,1-2H3,(H,22,23)(H,24,28,29)/t14-/m0/s1