[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C71H83F6N13O30P2 — CID 158860957

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158860957) has the molecular formula C71H83F6N13O30P2 and a molecular weight of 1774.44 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158860957
• Molecular Formula: C71H83F6N13O30P2
• Molecular Weight: 1774.44 g/mol
• Exact Mass: 1773.47
• IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)OC1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.CC(OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)c1ccc(O[N+](=O)[O-])cc1.CC(OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)C1OC(=O)OC(C)(C)C)Oc1ccccc1)c1ccc(O[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H36F2N5O13P.C26H28F2N5O11P.C14H19F2N3O6/c1-18(26(39)46-19(2)20-11-13-21(14-12-20)50-38(42)43)36-52(44,51-22-9-7-6-8-10-22)45-17-23-25(48-29(41)49-30(3,4)5)31(32,33)27(47-23)37-16-15-24(34)35-28(37)40;1-15(23(35)41-16(2)17-8-10-18(11-9-17)43-33(37)38)31-45(39,44-19-6-4-3-5-7-19)40-14-20-22(34)26(27,28)24(42-20)32-13-12-21(29)30-25(32)36;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21/h6-16,18-19,23,25,27H,17H2,1-5H3,(H,36,44)(H2,34,35,40);3-13,15-16,20,22,24,34H,14H2,1-2H3,(H,31,39)(H2,29,30,36);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21)/t18-,19?,23+,25?,27+,52?;15-,16?,20+,22?,24+,45?;7-,9?,10-/m001/s1
• InChIKey: JAQKSCNLPDKFIO-IPRNWHTGSA-N
• XLogP: 8.18
• TPSA: 574.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.44
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158860957) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)(C)OC(=O)OC1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.CC(OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)c1ccc(O[N+](=O)[O-])cc1.CC(OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)C1OC(=O)OC(C)(C)C)Oc1ccccc1)c1ccc(O[N+](=O)[O-])cc1.

What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JAQKSCNLPDKFIO-IPRNWHTGSA-N. The full InChI is InChI=1S/C31H36F2N5O13P.C26H28F2N5O11P.C14H19F2N3O6/c1-18(26(39)46-19(2)20-11-13-21(14-12-20)50-38(42)43)36-52(44,51-22-9-7-6-8-10-22)45-17-23-25(48-29(41)49-30(3,4)5)31(32,33)27(47-23)37-16-15-24(34)35-28(37)40;1-15(23(35)41-16(2)17-8-10-18(11-9-17)43-33(37)38)31-45(39,44-19-6-4-3-5-7-19)40-14-20-22(34)26(27,28)24(42-20)32-13-12-21(29)30-25(32)36;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21/h6-16,18-19,23,25,27H,17H2,1-5H3,(H,36,44)(H2,34,35,40);3-13,15-16,20,22,24,34H,14H2,1-2H3,(H,31,39)(H2,29,30,36);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21)/t18-,19?,23+,25?,27+,52?;15-,16?,20+,22?,24+,45?;7-,9?,10-/m001/s1.

What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1774.44 g/mol, XLogP of 8.18, 30 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158860957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).