[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C72H86F10N8O48P8 — CID 158422137

About [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 158422137) has the molecular formula C72H86F10N8O48P8 and a molecular weight of 2269.26 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 158422137
• Molecular Formula: C72H86F10N8O48P8
• Molecular Weight: 2269.26 g/mol
• Exact Mass: 2268.23
• IUPAC Name: [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CC(F)(F)c2ccc(F)cc2F)c1=O.Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CC(F)(F)c2ccccc2)c1=O.Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CC(F)(F)c2ccccc2)c1=O.Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CCc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C18H20F4N2O12P2.3C18H22F2N2O12P2/c1-8-5-23(16-14(26)13(25)12(35-16)6-34-38(32,33)36-37(29,30)31)17(28)24(15(8)27)7-18(21,22)10-3-2-9(19)4-11(10)20;1-9-7-22(18(26)21(16(9)25)5-4-10-2-3-11(19)6-12(10)20)17-15(24)14(23)13(33-17)8-32-36(30,31)34-35(27,28)29;2*1-10-7-21(17(26)22(15(10)25)9-18(19,20)11-5-3-2-4-6-11)16-14(24)13(23)12(33-16)8-32-36(30,31)34-35(27,28)29/h2-5,12-14,16,25-26H,6-7H2,1H3,(H,32,33)(H2,29,30,31);2-3,6-7,13-15,17,23-24H,4-5,8H2,1H3,(H,30,31)(H2,27,28,29);2*2-7,12-14,16,23-24H,8-9H2,1H3,(H,30,31)(H2,27,28,29)/t12-,13+,14?,16-;13-,14+,15?,17-;2*12-,13+,14?,16-/m1111/s1
• InChIKey: HAPQBAHTKSMQFF-MAISEBRMSA-N
• XLogP: -0.17
• TPSA: 827.92 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 44
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2269.26
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 158422137) is [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CC(F)(F)c2ccc(F)cc2F)c1=O.Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CC(F)(F)c2ccccc2)c1=O.Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CC(F)(F)c2ccccc2)c1=O.Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n(CCc2ccc(F)cc2F)c1=O.

What is the InChIKey of [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is HAPQBAHTKSMQFF-MAISEBRMSA-N. The full InChI is InChI=1S/C18H20F4N2O12P2.3C18H22F2N2O12P2/c1-8-5-23(16-14(26)13(25)12(35-16)6-34-38(32,33)36-37(29,30)31)17(28)24(15(8)27)7-18(21,22)10-3-2-9(19)4-11(10)20;1-9-7-22(18(26)21(16(9)25)5-4-10-2-3-11(19)6-12(10)20)17-15(24)14(23)13(33-17)8-32-36(30,31)34-35(27,28)29;2*1-10-7-21(17(26)22(15(10)25)9-18(19,20)11-5-3-2-4-6-11)16-14(24)13(23)12(33-16)8-32-36(30,31)34-35(27,28)29/h2-5,12-14,16,25-26H,6-7H2,1H3,(H,32,33)(H2,29,30,31);2-3,6-7,13-15,17,23-24H,4-5,8H2,1H3,(H,30,31)(H2,27,28,29);2*2-7,12-14,16,23-24H,8-9H2,1H3,(H,30,31)(H2,27,28,29)/t12-,13+,14?,16-;13-,14+,15?,17-;2*12-,13+,14?,16-/m1111/s1.

What are the key properties of [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 2269.26 g/mol, XLogP of -0.17, 36 rotatable bonds, 20 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 158422137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).