4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-piperazin-1-yl-purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

Systemtic Name: 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-piperazin-1-yl-purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid Openeye Name: 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-piperazin-1-yl-purin-2-yl]amino]thiazole-5-carboxylic acid CAS Name: 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(1-piperazinyl)-2-purinyl]amino]-5-thiazolecarboxylic acid IUPAC Name: 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-piperazin-1-ylpurin-2-yl]amino]-1,3-thiazole-5-carboxylic acid Traditional Name: 2-[[9-(4-mesylbenzyl)-6-piperazino-purin-2-yl]amino]-4-methyl-thiazole-5-carboxylic acid Formula: C22H24N8O4S2 MolecularWeight: 528.60716

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=N1)NC2=NC3=C(C(=N2)N4CCNCC4)N=CN3CC5=CC=C(C=C5)S(=O)(=O)C)C(=O)O

Isomeric SMILES

CC1=C(SC(=N1)NC2=NC3=C(C(=N2)N4CCNCC4)N=CN3CC5=CC=C(C=C5)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C22H24N8O4S2/c1-13-17(20(31)32)35-22(25-13)28-21-26-18(29-9-7-23-8-10-29)16-19(27-21)30(12-24-16)11-14-3-5-15(6-4-14)36(2,33)34/h3-6,12,23H,7-11H2,1-2H3,(H,31,32)(H,25,26,27,28)