benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

C42H45F2N4O13P — CID 163631151

About benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 163631151) has the molecular formula C42H45F2N4O13P and a molecular weight of 882.81 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 163631151
• Molecular Formula: C42H45F2N4O13P
• Molecular Weight: 882.81 g/mol
• Exact Mass: 882.27
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: Cc1cc(CO)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc5ccccc5)N[C@@H](C)C(=O)OCc5ccccc5)[C@@H](O)C4(F)F)c(=O)n3)cc2c1
• InChI: InChI=1S/C42H45F2N4O13P/c1-25-16-30-18-33(60-36(30)31(17-25)20-49)23-56-35(50)19-32-14-15-48(41(54)45-32)40-42(43,44)37(51)34(61-40)24-59-62(55,46-26(2)38(52)57-21-28-10-6-4-7-11-28)47-27(3)39(53)58-22-29-12-8-5-9-13-29/h4-18,26-27,34,37,40,49,51H,19-24H2,1-3H3,(H2,46,47,55)/t26-,27-,34+,37+,40+/m0/s1
• InChIKey: HWEDLZYRTQLSKH-FRGRNWFVSA-N
• XLogP: 4.54
• TPSA: 226.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.81
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 163631151) is benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is Cc1cc(CO)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc5ccccc5)N[C@@H](C)C(=O)OCc5ccccc5)[C@@H](O)C4(F)F)c(=O)n3)cc2c1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is HWEDLZYRTQLSKH-FRGRNWFVSA-N. The full InChI is InChI=1S/C42H45F2N4O13P/c1-25-16-30-18-33(60-36(30)31(17-25)20-49)23-56-35(50)19-32-14-15-48(41(54)45-32)40-42(43,44)37(51)34(61-40)24-59-62(55,46-26(2)38(52)57-21-28-10-6-4-7-11-28)47-27(3)39(53)58-22-29-12-8-5-9-13-29/h4-18,26-27,34,37,40,49,51H,19-24H2,1-3H3,(H2,46,47,55)/t26-,27-,34+,37+,40+/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 882.81 g/mol, XLogP of 4.54, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 163631151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).