2-[2-(ethylcarbamoylamino)-9-methyl-6-piperazin-1-yl-purin-8-yl]-1,3-thiazole-4-carboxylic acid

Systemtic Name: 2-[2-(ethylcarbamoylamino)-9-methyl-6-piperazin-1-yl-purin-8-yl]-1,3-thiazole-4-carboxylic acid Openeye Name: 2-[2-(ethylcarbamoylamino)-9-methyl-6-piperazin-1-yl-purin-8-yl]thiazole-4-carboxylic acid CAS Name: 2-[2-(ethylcarbamoylamino)-9-methyl-6-(1-piperazinyl)-8-purinyl]-4-thiazolecarboxylic acid IUPAC Name: 2-[2-(ethylcarbamoylamino)-9-methyl-6-piperazin-1-ylpurin-8-yl]-1,3-thiazole-4-carboxylic acid Traditional Name: 2-[2-(ethylcarbamoylamino)-9-methyl-6-piperazino-purin-8-yl]thiazole-4-carboxylic acid Formula: C17H21N9O3S MolecularWeight: 431.47214

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)NC1=NC2=C(C(=N1)N3CCNCC3)N=C(N2C)C4=NC(=CS4)C(=O)O

Isomeric SMILES

CCNC(=O)NC1=NC2=C(C(=N1)N3CCNCC3)N=C(N2C)C4=NC(=CS4)C(=O)O

InChI

InChI=1S/C17H21N9O3S/c1-3-19-17(29)24-16-22-11-10(12(23-16)26-6-4-18-5-7-26)21-13(25(11)2)14-20-9(8-30-14)15(27)28/h8,18H,3-7H2,1-2H3,(H,27,28)(H2,19,22,23,24,29)