benzyl (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

C40H52FN4O13PS — CID 140806673

About benzyl (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

benzyl (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 140806673) has the molecular formula C40H52FN4O13PS and a molecular weight of 878.91 g/mol. Its IUPAC name is benzyl (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: benzyl (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: 140806673
• Molecular Formula: C40H52FN4O13PS
• Molecular Weight: 878.91 g/mol
• Exact Mass: 878.30
• IUPAC Name: benzyl (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: C[C@H](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)C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H52FN4O13PS/c1-25(33(46)52-23-26-17-13-11-14-18-26)43-59(51,58-27-19-15-12-16-20-27)53-24-28-31(54-37(50)57-40(8,9)10)30(41)32(60-28)44-22-21-29(42-34(44)47)45(35(48)55-38(2,3)4)36(49)56-39(5,6)7/h11-22,25,28,30-32H,23-24H2,1-10H3,(H,43,51)/t25-,28+,30-,31+,32+,59?/m0/s1
• InChIKey: WUVJBPUGGXOQPV-LEZLUIIZSA-N
• XLogP: 8.12
• TPSA: 200.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.91
LogP ≤ 5	8.12
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 benzyl (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 benzyl (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 140806673) is benzyl (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 benzyl (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 benzyl (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 C[C@H](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)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (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 WUVJBPUGGXOQPV-LEZLUIIZSA-N. The full InChI is InChI=1S/C40H52FN4O13PS/c1-25(33(46)52-23-26-17-13-11-14-18-26)43-59(51,58-27-19-15-12-16-20-27)53-24-28-31(54-37(50)57-40(8,9)10)30(41)32(60-28)44-22-21-29(42-34(44)47)45(35(48)55-38(2,3)4)36(49)56-39(5,6)7/h11-22,25,28,30-32H,23-24H2,1-10H3,(H,43,51)/t25-,28+,30-,31+,32+,59?/m0/s1.

What are the key properties of benzyl (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?

benzyl (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 878.91 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (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 140806673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).