1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate

C54H42F11I3N6O17S3 — CID 167666517

About 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate

1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 167666517) has the molecular formula C54H42F11I3N6O17S3 and a molecular weight of 1732.85 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
• PubChem CID: 167666517
• Molecular Formula: C54H42F11I3N6O17S3
• Molecular Weight: 1732.85 g/mol
• Exact Mass: 1731.87
• IUPAC Name: 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
• SMILES: C.C#CC#CI.Cc1c(O)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.Cc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H18F4IN3O7S.C23H19FIN3O5.C4HI.C2F6O5S2.CH4/c1-12-19(39-40(37,38)24(26,27)28)18-20(30(2)21(12)34)32(17-8-7-15(29)9-16(17)25)23(36)31(22(18)35)10-13-3-5-14(11-33)6-4-13;1-12-19(30)18-20(26(2)21(12)31)28(17-8-7-15(25)9-16(17)24)23(33)27(22(18)32)10-13-3-5-14(11-29)6-4-13;1-2-3-4-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h3-9,33H,10-11H2,1-2H3;3-9,29-30H,10-11H2,1-2H3;1H;;1H4
• InChIKey: SSMYGSCUWFDFRE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 313.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.85
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?

The IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 167666517) is 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate.

What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?

The canonical SMILES for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate is C.C#CC#CI.Cc1c(O)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.Cc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?

The InChIKey is SSMYGSCUWFDFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4IN3O7S.C23H19FIN3O5.C4HI.C2F6O5S2.CH4/c1-12-19(39-40(37,38)24(26,27)28)18-20(30(2)21(12)34)32(17-8-7-15(29)9-16(17)25)23(36)31(22(18)35)10-13-3-5-14(11-33)6-4-13;1-12-19(30)18-20(26(2)21(12)31)28(17-8-7-15(25)9-16(17)24)23(33)27(22(18)32)10-13-3-5-14(11-29)6-4-13;1-2-3-4-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h3-9,33H,10-11H2,1-2H3;3-9,29-30H,10-11H2,1-2H3;1H;;1H4.

What are the key properties of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?

1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1732.85 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate;1-iodobuta-1,3-diyne;methane;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 167666517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).