3-[6-azanyl-2-fluoranyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]butyl sulfamate

Systemtic Name: 3-[6-azanyl-2-fluoranyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]butyl sulfamate Openeye Name: 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]butyl sulfamate CAS Name: sulfamic acid 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-purinyl]butyl ester IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]butyl sulfamate Traditional Name: sulfamic acid 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]butyl ester Formula: C17H18FIN6O5S MolecularWeight: 564.329893

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCOS(=O)(=O)N)N1C(=NC2=C1N=C(N=C2N)F)CC3=CC4=C(C=C3I)OCO4

Isomeric SMILES

CC(CCOS(=O)(=O)N)N1C(=NC2=C1N=C(N=C2N)F)CC3=CC4=C(C=C3I)OCO4

InChI

InChI=1S/C17H18FIN6O5S/c1-8(2-3-30-31(21,26)27)25-13(22-14-15(20)23-17(18)24-16(14)25)5-9-4-11-12(6-10(9)19)29-7-28-11/h4,6,8H,2-3,5,7H2,1H3,(H2,20,23,24)(H2,21,26,27)