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

C35H50FN4O10PS — CID 130327855

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

cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130327855) has the molecular formula C35H50FN4O10PS and a molecular weight of 768.84 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130327855
• Molecular Formula: C35H50FN4O10PS
• Molecular Weight: 768.84 g/mol
• Exact Mass: 768.30
• IUPAC Name: cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H]1[C@H](F)[C@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)S[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1
• InChI: InChI=1S/C35H50FN4O10PS/c1-22-26(21-46-51(45,50-25-17-13-10-14-18-25)38-23(2)30(41)47-24-15-11-9-12-16-24)52-29(28(22)36)39-20-19-27(37-31(39)42)40(32(43)48-34(3,4)5)33(44)49-35(6,7)8/h10,13-14,17-20,22-24,26,28-29H,9,11-12,15-16,21H2,1-8H3,(H,38,45)/t22-,23+,26-,28+,29-,51?/m1/s1
• InChIKey: MLDCOGUWLDUCDX-CSGOZQLMSA-N
• XLogP: 7.57
• TPSA: 164.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.84
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130327855) is cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H]1[C@H](F)[C@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)S[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1.

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

The InChIKey is MLDCOGUWLDUCDX-CSGOZQLMSA-N. The full InChI is InChI=1S/C35H50FN4O10PS/c1-22-26(21-46-51(45,50-25-17-13-10-14-18-25)38-23(2)30(41)47-24-15-11-9-12-16-24)52-29(28(22)36)39-20-19-27(37-31(39)42)40(32(43)48-34(3,4)5)33(44)49-35(6,7)8/h10,13-14,17-20,22-24,26,28-29H,9,11-12,15-16,21H2,1-8H3,(H,38,45)/t22-,23+,26-,28+,29-,51?/m1/s1.

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

cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 768.84 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130327855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).