2-(2-azanylpyrimidin-5-yl)-3-methyl-3-[2-(oxan-2-yloxy)ethyl]-2H-1,3-benzoxazol-3-ium-7-carboxylic acid

Systemtic Name: 2-(2-azanylpyrimidin-5-yl)-3-methyl-3-[2-(oxan-2-yloxy)ethyl]-2H-1,3-benzoxazol-3-ium-7-carboxylic acid Openeye Name: 2-(2-aminopyrimidin-5-yl)-3-methyl-3-(2-tetrahydropyran-2-yloxyethyl)-2H-1,3-benzoxazol-3-ium-7-carboxylic acid CAS Name: 2-(2-amino-5-pyrimidinyl)-3-methyl-3-[2-(2-oxanyloxy)ethyl]-2H-1,3-benzoxazol-3-ium-7-carboxylic acid IUPAC Name: 2-(2-aminopyrimidin-5-yl)-3-methyl-3-[2-(oxan-2-yloxy)ethyl]-2H-1,3-benzoxazol-3-ium-7-carboxylic acid Traditional Name: 2-(2-aminopyrimidin-5-yl)-3-methyl-3-(2-tetrahydropyran-2-yloxyethyl)-2H-1,3-benzoxazol-3-ium-7-carboxylic acid Formula: C20H25N4O5+ MolecularWeight: 401.4363

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C(OC2=C(C=CC=C21)C(=O)O)C3=CN=C(N=C3)N)CCOC4CCCCO4

Isomeric SMILES

C[N+]1(C(OC2=C(C=CC=C21)C(=O)O)C3=CN=C(N=C3)N)CCOC4CCCCO4

InChI

InChI=1S/C20H24N4O5/c1-24(8-10-28-16-7-2-3-9-27-16)15-6-4-5-14(19(25)26)17(15)29-18(24)13-11-22-20(21)23-12-13/h4-6,11-12,16,18H,2-3,7-10H2,1H3,(H2-,21,22,23,25,26)/p+1