N-cyclohexylcyclohexanamine; 4-(7H-purin-6-ylsulfanylmethyl)benzoic acid

Systemtic Name: N-cyclohexylcyclohexanamine; 4-(7H-purin-6-ylsulfanylmethyl)benzoic acid Openeye Name: N-cyclohexylcyclohexanamine; 4-(7H-purin-6-ylsulfanylmethyl)benzoic acid CAS Name: N-cyclohexylcyclohexanamine; 4-[(7H-purin-6-ylthio)methyl]benzoic acid IUPAC Name: N-cyclohexylcyclohexanamine; 4-(7H-purin-6-ylsulfanylmethyl)benzoic acid Traditional Name: dicyclohexylamine; 4-[(7H-purin-6-ylthio)methyl]benzoic acid Formula: C25H33N5O2S MolecularWeight: 467.62682

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC2CCCCC2.C1=CC(=CC=C1CSC2=NC=NC3=C2NC=N3)C(=O)O

Isomeric SMILES

C1CCC(CC1)NC2CCCCC2.C1=CC(=CC=C1CSC2=NC=NC3=C2NC=N3)C(=O)O

InChI

InChI=1S/C13H10N4O2S.C12H23N/c18-13(19)9-3-1-8(2-4-9)5-20-12-10-11(15-6-14-10)16-7-17-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17);11-13H,1-10H2