N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

C25H33N4O7PS — CID 174181370

About N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 174181370) has the molecular formula C25H33N4O7PS and a molecular weight of 564.60 g/mol. Its IUPAC name is N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• PubChem CID: 174181370
• Molecular Formula: C25H33N4O7PS
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.18
• IUPAC Name: N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• SMILES: CC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@H](C)C1O[P@]1O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]2CCCN21
• InChI: InChI=1S/C25H33N4O7PS/c1-4-20-23(16(2)24(34-20)28-14-12-22(26-17(3)30)27-25(28)31)36-37-29-13-8-11-19(29)21(35-37)15-38(32,33)18-9-6-5-7-10-18/h5-7,9-10,12,14,16,19-21,23-24H,4,8,11,13,15H2,1-3H3,(H,26,27,30,31)/t16-,19+,20-,21-,23?,24-,37+/m1/s1
• InChIKey: QFMFQVVUEMUYIF-WVLGSZBWSA-N
• XLogP: 3.09
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The IUPAC name of N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (CID 174181370) is N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The canonical SMILES for N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is CC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@H](C)C1O[P@]1O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]2CCCN21.

What is the InChIKey of N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The InChIKey is QFMFQVVUEMUYIF-WVLGSZBWSA-N. The full InChI is InChI=1S/C25H33N4O7PS/c1-4-20-23(16(2)24(34-20)28-14-12-22(26-17(3)30)27-25(28)31)36-37-29-13-8-11-19(29)21(35-37)15-38(32,33)18-9-6-5-7-10-18/h5-7,9-10,12,14,16,19-21,23-24H,4,8,11,13,15H2,1-3H3,(H,26,27,30,31)/t16-,19+,20-,21-,23?,24-,37+/m1/s1.

What are the key properties of N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 564.60 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 174181370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).