4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C94H112F11N12O24P3Si2 — CID 161362158

About 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 161362158) has the molecular formula C94H112F11N12O24P3Si2 and a molecular weight of 2152.06 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 161362158
• Molecular Formula: C94H112F11N12O24P3Si2
• Molecular Weight: 2152.06 g/mol
• Exact Mass: 2150.65
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.C[C@H](N[P@@](=O)(Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OCc1ccccc1.C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H41F2N4O8PSi.C25H27F2N4O8P.C23H19F5NO4P.C15H25F2N3O4Si/c1-21(27(38)41-19-22-13-9-7-10-14-22)36-46(40,44-23-15-11-8-12-16-23)42-20-24-26(45-47(5,6)30(2,3)4)31(32,33)28(43-24)37-18-17-25(34)35-29(37)39;1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-14(23(30)32-12-15-8-4-2-5-9-15)29-34(31,13-16-10-6-3-7-11-16)33-22-20(27)18(25)17(24)19(26)21(22)28;1-14(2,3)25(4,5)24-11-9(8-21)23-12(15(11,16)17)20-7-6-10(18)19-13(20)22/h7-18,21,24,26,28H,19-20H2,1-6H3,(H,36,40)(H2,34,35,39);2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-11,14H,12-13H2,1H3,(H,29,31);6-7,9,11-12,21H,8H2,1-5H3,(H2,18,19,22)/t21-,24+,26+,28+,46+;16-,19+,21+,23+,40+;14-,34+;9-,11-,12-/m0001/s1
• InChIKey: VPICKDLBZBFOCW-RYJMDMQASA-N
• XLogP: 15.93
• TPSA: 481.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.06
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 161362158) is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.C[C@H](N[P@@](=O)(Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OCc1ccccc1.C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is VPICKDLBZBFOCW-RYJMDMQASA-N. The full InChI is InChI=1S/C31H41F2N4O8PSi.C25H27F2N4O8P.C23H19F5NO4P.C15H25F2N3O4Si/c1-21(27(38)41-19-22-13-9-7-10-14-22)36-46(40,44-23-15-11-8-12-16-23)42-20-24-26(45-47(5,6)30(2,3)4)31(32,33)28(43-24)37-18-17-25(34)35-29(37)39;1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-14(23(30)32-12-15-8-4-2-5-9-15)29-34(31,13-16-10-6-3-7-11-16)33-22-20(27)18(25)17(24)19(26)21(22)28;1-14(2,3)25(4,5)24-11-9(8-21)23-12(15(11,16)17)20-7-6-10(18)19-13(20)22/h7-18,21,24,26,28H,19-20H2,1-6H3,(H,36,40)(H2,34,35,39);2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-11,14H,12-13H2,1H3,(H,29,31);6-7,9,11-12,21H,8H2,1-5H3,(H2,18,19,22)/t21-,24+,26+,28+,46+;16-,19+,21+,23+,40+;14-,34+;9-,11-,12-/m0001/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 2152.06 g/mol, XLogP of 15.93, 37 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 161362158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).