N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid

C29H28F2N3O12P — CID 163670697

About N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid

N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid (PubChem CID 163670697) has the molecular formula C29H28F2N3O12P and a molecular weight of 679.52 g/mol. Its IUPAC name is N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

• Compound Name: N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
• PubChem CID: 163670697
• Molecular Formula: C29H28F2N3O12P
• Molecular Weight: 679.52 g/mol
• Exact Mass: 679.14
• IUPAC Name: N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
• SMILES: COc1cc(CO)c2oc(COC(=O)Cc3ccn(C4O[C@H](COP(=O)(O)NC(=O)c5ccccc5)[C@@H](O)C4(F)F)c(=O)n3)cc2c1
• InChI: InChI=1S/C29H28F2N3O12P/c1-42-20-9-17-10-21(45-24(17)18(11-20)13-35)14-43-23(36)12-19-7-8-34(28(39)32-19)27-29(30,31)25(37)22(46-27)15-44-47(40,41)33-26(38)16-5-3-2-4-6-16/h2-11,22,25,27,35,37H,12-15H2,1H3,(H2,33,38,40,41)/t22-,25-,27?/m1/s1
• InChIKey: QPZGXYZCIDGXAC-ZHGPZONMSA-N
• XLogP: 2.22
• TPSA: 208.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.52
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?

The IUPAC name of N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid (CID 163670697) is N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid.

What is the SMILES notation for N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?

The canonical SMILES for N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid is COc1cc(CO)c2oc(COC(=O)Cc3ccn(C4O[C@H](COP(=O)(O)NC(=O)c5ccccc5)[C@@H](O)C4(F)F)c(=O)n3)cc2c1.

What is the InChIKey of N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?

The InChIKey is QPZGXYZCIDGXAC-ZHGPZONMSA-N. The full InChI is InChI=1S/C29H28F2N3O12P/c1-42-20-9-17-10-21(45-24(17)18(11-20)13-35)14-43-23(36)12-19-7-8-34(28(39)32-19)27-29(30,31)25(37)22(46-27)15-44-47(40,41)33-26(38)16-5-3-2-4-6-16/h2-11,22,25,27,35,37H,12-15H2,1H3,(H2,33,38,40,41)/t22-,25-,27?/m1/s1.

What are the key properties of N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?

N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid has a molecular weight of 679.52 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 163670697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).