ethyl (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]-4-methylpentanoate

C34H50FN4O10PS — CID 130327853

About ethyl (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]-4-methylpentanoate

ethyl (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]-4-methylpentanoate (PubChem CID 130327853) has the molecular formula C34H50FN4O10PS and a molecular weight of 756.83 g/mol. Its IUPAC name is ethyl (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]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (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]-4-methylpentanoate
• PubChem CID: 130327853
• Molecular Formula: C34H50FN4O10PS
• Molecular Weight: 756.83 g/mol
• Exact Mass: 756.30
• IUPAC Name: ethyl (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]-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)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]1C)Oc1ccccc1
• InChI: InChI=1S/C34H50FN4O10PS/c1-11-45-29(40)24(19-21(2)3)37-50(44,49-23-15-13-12-14-16-23)46-20-25-22(4)27(35)28(51-25)38-18-17-26(36-30(38)41)39(31(42)47-33(5,6)7)32(43)48-34(8,9)10/h12-18,21-22,24-25,27-28H,11,19-20H2,1-10H3,(H,37,44)/t22-,24+,25-,27+,28-,50?/m1/s1
• InChIKey: VVWMWMLLDUGOGZ-PGNJWWEQSA-N
• XLogP: 7.28
• TPSA: 164.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.83
LogP ≤ 5	7.28
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 ethyl (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]-4-methylpentanoate?

The IUPAC name of ethyl (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]-4-methylpentanoate (CID 130327853) is ethyl (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]-4-methylpentanoate.

What is the SMILES notation for ethyl (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]-4-methylpentanoate?

The canonical SMILES for ethyl (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]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)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]1C)Oc1ccccc1.

What is the InChIKey of ethyl (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]-4-methylpentanoate?

The InChIKey is VVWMWMLLDUGOGZ-PGNJWWEQSA-N. The full InChI is InChI=1S/C34H50FN4O10PS/c1-11-45-29(40)24(19-21(2)3)37-50(44,49-23-15-13-12-14-16-23)46-20-25-22(4)27(35)28(51-25)38-18-17-26(36-30(38)41)39(31(42)47-33(5,6)7)32(43)48-34(8,9)10/h12-18,21-22,24-25,27-28H,11,19-20H2,1-10H3,(H,37,44)/t22-,24+,25-,27+,28-,50?/m1/s1.

What are the key properties of ethyl (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]-4-methylpentanoate?

ethyl (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]-4-methylpentanoate has a molecular weight of 756.83 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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]-4-methylpentanoate is sourced from PubChem (CID 130327853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).