9-[[(2S)-2-bromanyl-2-phosphonato-oxolan-3-yl]methyl]-N6-cyclopropyl-purine-2,6-diamine

Systemtic Name: 9-[[(2S)-2-bromanyl-2-phosphonato-oxolan-3-yl]methyl]-N6-cyclopropyl-purine-2,6-diamine Openeye Name: 9-[[(2S)-2-bromo-2-phosphonato-tetrahydrofuran-3-yl]methyl]-N6-cyclopropyl-purine-2,6-diamine CAS Name: 9-[[(2S)-2-bromo-2-phosphonato-3-oxolanyl]methyl]-N6-cyclopropylpurine-2,6-diamine IUPAC Name: 9-[[(2S)-2-bromo-2-phosphonatooxolan-3-yl]methyl]-6-N-cyclopropylpurine-2,6-diamine Traditional Name: [2-amino-9-[[(2S)-2-bromo-2-phosphonato-tetrahydrofuran-3-yl]methyl]purin-6-yl]-cyclopropyl-amine Formula: C13H16BrN6O4P-2 MolecularWeight: 431.181701

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC2=NC(=NC3=C2N=CN3CC4CCOC4(P(=O)([O-])[O-])Br)N

Isomeric SMILES

C1CC1NC2=NC(=NC3=C2N=CN3CC4CCO[C@@]4(P(=O)([O-])[O-])Br)N

InChI

InChI=1S/C13H18BrN6O4P/c14-13(25(21,22)23)7(3-4-24-13)5-20-6-16-9-10(17-8-1-2-8)18-12(15)19-11(9)20/h6-8H,1-5H2,(H2,21,22,23)(H3,15,17,18,19)/p-2/t7?,13-/m0/s1