7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione; 4-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid

Systemtic Name: 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione; 4-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid Openeye Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-purine-2,6-dione; 4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonic acid CAS Name: 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione; 4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)-2-pyridinylidene]hydrazinyl]benzene-1,3-disulfonic acid IUPAC Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione; 4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid Traditional Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-xanthine; 4-[(N'E)-N'-[4-formyl-5-keto-6-methyl-3-(phosphonooxymethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonic acid Formula: C34H41N8O15PS2 MolecularWeight: 896.837701

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.CC1=NC(=NNC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C=O)COP(=O)(O)O

Isomeric SMILES

CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)/C(=C(C1=O)C=O)COP(=O)(O)O

InChI

InChI=1S/C20H27N5O3.C14H14N3O12PS2/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2;1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h5-9,26H,4,10-14H2,1-3H3;2-5,16H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b;17-14+