2-[2-azanyl-6-(4-butoxyphenyl)sulfanyl-purin-9-yl]ethoxymethylphosphonic acid

Systemtic Name: 2-[2-azanyl-6-(4-butoxyphenyl)sulfanyl-purin-9-yl]ethoxymethylphosphonic acid Openeye Name: 2-[2-amino-6-(4-butoxyphenyl)sulfanyl-purin-9-yl]ethoxymethylphosphonic acid CAS Name: 2-[2-amino-6-[(4-butoxyphenyl)thio]-9-purinyl]ethoxymethylphosphonic acid IUPAC Name: 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid Traditional Name: 2-[2-amino-6-[(4-butoxyphenyl)thio]purin-9-yl]ethoxymethylphosphonic acid Formula: C18H24N5O5PS MolecularWeight: 453.452421

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(O)O)N

Isomeric SMILES

CCCCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(O)O)N

InChI

InChI=1S/C18H24N5O5PS/c1-2-3-9-28-13-4-6-14(7-5-13)30-17-15-16(21-18(19)22-17)23(11-20-15)8-10-27-12-29(24,25)26/h4-7,11H,2-3,8-10,12H2,1H3,(H2,19,21,22)(H2,24,25,26)