ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C35H50FN4O13PS — CID 140806669

About ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 140806669) has the molecular formula C35H50FN4O13PS and a molecular weight of 816.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 140806669
• Molecular Formula: C35H50FN4O13PS
• Molecular Weight: 816.84 g/mol
• Exact Mass: 816.28
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1
• InChI: InChI=1S/C35H50FN4O13PS/c1-12-47-28(41)21(2)38-54(46,53-22-16-14-13-15-17-22)48-20-23-26(49-32(45)52-35(9,10)11)25(36)27(55-23)39-19-18-24(37-29(39)42)40(30(43)50-33(3,4)5)31(44)51-34(6,7)8/h13-19,21,23,25-27H,12,20H2,1-11H3,(H,38,46)/t21-,23+,25-,26+,27+,54?/m0/s1
• InChIKey: PVXLQFIWGHKHED-RLJWJITASA-N
• XLogP: 6.94
• TPSA: 200.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.84
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 140806669) is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PVXLQFIWGHKHED-RLJWJITASA-N. The full InChI is InChI=1S/C35H50FN4O13PS/c1-12-47-28(41)21(2)38-54(46,53-22-16-14-13-15-17-22)48-20-23-26(49-32(45)52-35(9,10)11)25(36)27(55-23)39-19-18-24(37-29(39)42)40(30(43)50-33(3,4)5)31(44)51-34(6,7)8/h13-19,21,23,25-27H,12,20H2,1-11H3,(H,38,46)/t21-,23+,25-,26+,27+,54?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 816.84 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 140806669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).