8-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-2-fluoranyl-9-pent-4-ynyl-purin-6-amine

Systemtic Name: 8-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-2-fluoranyl-9-pent-4-ynyl-purin-6-amine Openeye Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine CAS Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynyl-6-purinamine IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine Traditional Name: [8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-yl]amine Formula: C18H15BrFN5O2 MolecularWeight: 432.246403

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Descriptors Computed from Structure

Canonical SMILES:

C#CCCCN1C(=NC2=C1N=C(N=C2N)F)CC3=CC4=C(C=C3Br)OCO4

Isomeric SMILES

C#CCCCN1C(=NC2=C1N=C(N=C2N)F)CC3=CC4=C(C=C3Br)OCO4

InChI

InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)