N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide

C30H43N4O7P — CID 158790802

About N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 158790802) has the molecular formula C30H43N4O7P and a molecular weight of 602.67 g/mol. Its IUPAC name is N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 158790802
• Molecular Formula: C30H43N4O7P
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.29
• IUPAC Name: N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(NC(=O)C(C)C)nc2=O)[C@@H](OCCOC)C1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21
• InChI: InChI=1S/C30H43N4O7P/c1-7-22-24(40-42-34-15-11-14-23(34)30(5,41-42)21-12-9-8-10-13-21)25(38-17-16-37-6)28(39-22)33-18-20(4)26(32-29(33)36)31-27(35)19(2)3/h8-10,12-13,18-19,22-25,28H,7,11,14-17H2,1-6H3,(H,31,32,35,36)/t22-,23+,24?,25+,28-,30-,42-/m1/s1
• InChIKey: SUFYTKGRWGPQAI-CVVQLVRQSA-N
• XLogP: 4.51
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 158790802) is N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2cc(C)c(NC(=O)C(C)C)nc2=O)[C@@H](OCCOC)C1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21.

What is the InChIKey of N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The InChIKey is SUFYTKGRWGPQAI-CVVQLVRQSA-N. The full InChI is InChI=1S/C30H43N4O7P/c1-7-22-24(40-42-34-15-11-14-23(34)30(5,41-42)21-12-9-8-10-13-21)25(38-17-16-37-6)28(39-22)33-18-20(4)26(32-29(33)36)31-27(35)19(2)3/h8-10,12-13,18-19,22-25,28H,7,11,14-17H2,1-6H3,(H,31,32,35,36)/t22-,23+,24?,25+,28-,30-,42-/m1/s1.

What are the key properties of N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 602.67 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 158790802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).