1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H30F2N5O9P — CID 158010257

About 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158010257) has the molecular formula C27H30F2N5O9P and a molecular weight of 637.53 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158010257
• Molecular Formula: C27H30F2N5O9P
• Molecular Weight: 637.53 g/mol
• Exact Mass: 637.17
• IUPAC Name: 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)c2ccc([N+](=O)[O-])cc2)Oc2ccccc2)C(O)C1(F)F
• InChI: InChI=1S/C27H30F2N5O9P/c1-16(25(36)41-17(2)19-9-11-20(12-10-19)34(37)38)32-44(39,43-21-7-5-4-6-8-21)40-15-22-24(35)27(28,29)26(42-22)33-14-13-23(30)31-18(33)3/h4-14,16-17,22,24,26,35H,3,15H2,1-2H3,(H2,30,31)(H,32,39)/t16-,17?,22+,24?,26+,44?/m0/s1
• InChIKey: NSORNJJWSSXCHD-CYGAOSOTSA-N
• XLogP: 3.76
• TPSA: 188.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158010257) is 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)c2ccc([N+](=O)[O-])cc2)Oc2ccccc2)C(O)C1(F)F.

What is the InChIKey of 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NSORNJJWSSXCHD-CYGAOSOTSA-N. The full InChI is InChI=1S/C27H30F2N5O9P/c1-16(25(36)41-17(2)19-9-11-20(12-10-19)34(37)38)32-44(39,43-21-7-5-4-6-8-21)40-15-22-24(35)27(28,29)26(42-22)33-14-13-23(30)31-18(33)3/h4-14,16-17,22,24,26,35H,3,15H2,1-2H3,(H2,30,31)(H,32,39)/t16-,17?,22+,24?,26+,44?/m0/s1.

What are the key properties of 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 637.53 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158010257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).