(2S)-2-[3-[5-[[2,4-bis(azanyl)pyrimidin-1-ium-5-yl]methyl]-2-bromanyl-3-methoxy-phenoxy]propyl]pentanedioate

Systemtic Name: (2S)-2-[3-[5-[[2,4-bis(azanyl)pyrimidin-1-ium-5-yl]methyl]-2-bromanyl-3-methoxy-phenoxy]propyl]pentanedioate Openeye Name: (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxy-phenoxy]propyl]pentanedioate CAS Name: (2S)-2-[3-[2-bromo-5-[(2,4-diamino-5-pyrimidin-1-iumyl)methyl]-3-methoxyphenoxy]propyl]pentanedioate IUPAC Name: (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy]propyl]pentanedioate Traditional Name: (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxy-phenoxy]propyl]glutarate Formula: C20H24BrN4O6- MolecularWeight: 496.33176

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCCC(CCC(=O)[O-])C(=O)[O-])Br

Isomeric SMILES

COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Br

InChI

InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1