propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H43FN5O11P — CID 122485294

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122485294) has the molecular formula C30H43FN5O11P and a molecular weight of 699.67 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122485294
• Molecular Formula: C30H43FN5O11P
• Molecular Weight: 699.67 g/mol
• Exact Mass: 699.27
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)NCCCN1CCOCC1)Oc1ccccc1
• InChI: InChI=1S/C30H43FN5O11P/c1-20(2)44-26(38)21(3)34-48(41,47-22-9-6-5-7-10-22)43-19-23-25(46-29(40)32-12-8-13-35-15-17-42-18-16-35)30(4,31)27(45-23)36-14-11-24(37)33-28(36)39/h5-7,9-11,14,20-21,23,25,27H,8,12-13,15-19H2,1-4H3,(H,32,40)(H,34,41)(H,33,37,39)/t21-,23+,25+,27+,30+,48-/m0/s1
• InChIKey: HBPJXJNMZOJVPN-JJROYHBLSA-N
• XLogP: 2.11
• TPSA: 188.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122485294) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)NCCCN1CCOCC1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HBPJXJNMZOJVPN-JJROYHBLSA-N. The full InChI is InChI=1S/C30H43FN5O11P/c1-20(2)44-26(38)21(3)34-48(41,47-22-9-6-5-7-10-22)43-19-23-25(46-29(40)32-12-8-13-35-15-17-42-18-16-35)30(4,31)27(45-23)36-14-11-24(37)33-28(36)39/h5-7,9-11,14,20-21,23,25,27H,8,12-13,15-19H2,1-4H3,(H,32,40)(H,34,41)(H,33,37,39)/t21-,23+,25+,27+,30+,48-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 699.67 g/mol, XLogP of 2.11, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(3-morpholin-4-ylpropylcarbamoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122485294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).