1-[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl]-3-benzyl-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 1-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl]-3-benzyl-7-(2-methoxyethyl)xanthine Formula: C26H29N5O4 MolecularWeight: 475.53956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C26H29N5O4/c1-5-11-29-18(2)14-21(19(29)3)22(32)16-31-25(33)23-24(27-17-28(23)12-13-35-4)30(26(31)34)15-20-9-7-6-8-10-20/h5-10,14,17H,1,11-13,15-16H2,2-4H3