N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

C28H39N4O6P — CID 174098038

About N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 174098038) has the molecular formula C28H39N4O6P and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 174098038
• Molecular Formula: C28H39N4O6P
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• SMILES: CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@]1O[C@](C)(c2ccc(C)cc2OC)[C@@H]2CCCN21
• InChI: InChI=1S/C28H39N4O6P/c1-7-20-22(16-25(36-20)31-14-12-24(30-27(31)34)29-26(33)17(2)3)37-39-32-13-8-9-23(32)28(5,38-39)19-11-10-18(4)15-21(19)35-6/h10-12,14-15,17,20,22-23,25H,7-9,13,16H2,1-6H3,(H,29,30,33,34)/t20-,22?,23+,25-,28-,39-/m1/s1
• InChIKey: YOLVJYHRTXXMJD-JZJWWLRDSA-N
• XLogP: 4.87
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 174098038) is N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@]1O[C@](C)(c2ccc(C)cc2OC)[C@@H]2CCCN21.

What is the InChIKey of N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The InChIKey is YOLVJYHRTXXMJD-JZJWWLRDSA-N. The full InChI is InChI=1S/C28H39N4O6P/c1-7-20-22(16-25(36-20)31-14-12-24(30-27(31)34)29-26(33)17(2)3)37-39-32-13-8-9-23(32)28(5,38-39)19-11-10-18(4)15-21(19)35-6/h10-12,14-15,17,20,22-23,25H,7-9,13,16H2,1-6H3,(H,29,30,33,34)/t20-,22?,23+,25-,28-,39-/m1/s1.

What are the key properties of N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 558.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 174098038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).