N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide

C31H33N4O5P — CID 148539476

About N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide

N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide (PubChem CID 148539476) has the molecular formula C31H33N4O5P and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide
• PubChem CID: 148539476
• Molecular Formula: C31H33N4O5P
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide
• SMILES: CC#Cc1cn([C@H]2CC(O[P@]3O[C@H](c4ccccc4)[C@@H]4CCCN43)[C@@H](CC)O2)c(=O)nc1NC(=O)c1ccccc1
• InChI: InChI=1S/C31H33N4O5P/c1-3-12-23-20-34(31(37)33-29(23)32-30(36)22-15-9-6-10-16-22)27-19-26(25(4-2)38-27)39-41-35-18-11-17-24(35)28(40-41)21-13-7-5-8-14-21/h5-10,13-16,20,24-28H,4,11,17-19H2,1-2H3,(H,32,33,36,37)/t24-,25+,26?,27+,28+,41+/m0/s1
• InChIKey: MRWMMJPVQQMXLG-IDCIOGABSA-N
• XLogP: 5.41
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide (CID 148539476) is N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide is CC#Cc1cn([C@H]2CC(O[P@]3O[C@H](c4ccccc4)[C@@H]4CCCN43)[C@@H](CC)O2)c(=O)nc1NC(=O)c1ccccc1.

What is the InChIKey of N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide?

The InChIKey is MRWMMJPVQQMXLG-IDCIOGABSA-N. The full InChI is InChI=1S/C31H33N4O5P/c1-3-12-23-20-34(31(37)33-29(23)32-30(36)22-15-9-6-10-16-22)27-19-26(25(4-2)38-27)39-41-35-18-11-17-24(35)28(40-41)21-13-7-5-8-14-21/h5-10,13-16,20,24-28H,4,11,17-19H2,1-2H3,(H,32,33,36,37)/t24-,25+,26?,27+,28+,41+/m0/s1.

What are the key properties of N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide?

N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide has a molecular weight of 572.60 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 148539476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).