7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]benzo[g]pteridin-5-ium-5-sulfonate

Systemtic Name: 7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]benzo[g]pteridin-5-ium-5-sulfonate Openeye Name: 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentyl]benzo[g]pteridin-5-ium-5-sulfonate CAS Name: 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-5-benzo[g]pteridin-5-iumsulfonate IUPAC Name: 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-5-ium-5-sulfonate Traditional Name: 2,4-diketo-7,8-dimethyl-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentyl]benzo[g]pteridin-5-ium-5-sulfonate Formula: C17H21N4O12PS MolecularWeight: 536.407001

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)S(=O)(=O)[O-]

InChI

InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1