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4-methyl-3-[6-(7H-purin-6-ylsulfanyl)hexanoylamino]benzoic acid

4-methyl-3-[6-(7H-purin-6-ylsulfanyl)hexanoylamino]benzoic acid

Systemtic Name:4-methyl-3-[6-(7H-purin-6-ylsulfanyl)hexanoylamino]benzoic acid
Openeye Name:4-methyl-3-[6-(7H-purin-6-ylsulfanyl)hexanoylamino]benzoic acid
CAS Name:4-methyl-3-[[1-oxo-6-(7H-purin-6-ylthio)hexyl]amino]benzoic acid
IUPAC Name:4-methyl-3-[6-(7H-purin-6-ylsulfanyl)hexanoylamino]benzoic acid
Traditional Name:4-methyl-3-[6-(7H-purin-6-ylthio)hexanoylamino]benzoic acid
Formula: C19H21N5O3S
MolecularWeight: 399.46674
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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=O)CCCCCSC2=NC=NC3=C2NC=N3


Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)CCCCCSC2=NC=NC3=C2NC=N3


InChI

InChI=1S/C19H21N5O3S/c1-12-6-7-13(19(26)27)9-14(12)24-15(25)5-3-2-4-8-28-18-16-17(21-10-20-16)22-11-23-18/h6-7,9-11H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H,20,21,22,23)


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