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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate

C50H41F11I2N6O17S3 — CID 161424840

IUPAC1-(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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.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
InChIInChI=1S/C24H18F4IN3O7S.C23H19FIN3O5.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;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;;1H4
InChIKeyVXFKSAMNRLIKEE-UHFFFAOYSA-N
MW1556.89 g/mol
LogP6.16
Rot. Bonds12

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;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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 161424840) has the molecular formula C50H41F11I2N6O17S3 and a molecular weight of 1556.89 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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID161424840
Molecular FormulaC50H41F11I2N6O17S3
Molecular Weight1556.89 g/mol
Exact Mass1555.96
IUPAC Name1-(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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.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
InChIInChI=1S/C24H18F4IN3O7S.C23H19FIN3O5.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;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;;1H4
InChIKeyVXFKSAMNRLIKEE-UHFFFAOYSA-N
XLogP6.16
TPSA313.57 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.89
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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'}

Analyze 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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate with MolForge

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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;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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 161424840) 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;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;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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate is C.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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is VXFKSAMNRLIKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4IN3O7S.C23H19FIN3O5.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;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;;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;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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1556.89 g/mol, XLogP of 6.16, 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;methane;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 161424840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).