tris[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] phosphate

Systemtic Name: tris[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] phosphate Openeye Name: tris[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl] phosphate CAS Name: phosphoric acid tris[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl] ester IUPAC Name: tris[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] phosphate Traditional Name: phosphoric acid tris[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl] ester Formula: C36H48N12O4PS3+3 MolecularWeight: 840.013081

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(OCCC3=C([N+](=CS3)CC4=CN=C(N=C4N)C)C)OCCC5=C([N+](=CS5)CC6=CN=C(N=C6N)C)C

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(OCCC3=C([N+](=CS3)CC4=CN=C(N=C4N)C)C)OCCC5=C([N+](=CS5)CC6=CN=C(N=C6N)C)C

InChI

InChI=1S/C36H48N12O4PS3/c1-22-31(54-19-46(22)16-28-13-40-25(4)43-34(28)37)7-10-50-53(49,51-11-8-32-23(2)47(20-55-32)17-29-14-41-26(5)44-35(29)38)52-12-9-33-24(3)48(21-56-33)18-30-15-42-27(6)45-36(30)39/h13-15,19-21H,7-12,16-18H2,1-6H3,(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)/q+3