ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C21H31F2N4O10P — CID 134571844

About ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 134571844) has the molecular formula C21H31F2N4O10P and a molecular weight of 568.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 134571844
• Molecular Formula: C21H31F2N4O10P
• Molecular Weight: 568.47 g/mol
• Exact Mass: 568.17
• IUPAC Name: ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OCC)OC1[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@]12O
• InChI: InChI=1S/C21H31F2N4O10P/c1-5-33-14(28)10-35-38(32,26-12(9-11(3)4)17(29)34-6-2)37-16-15-20(16,31)21(22,23)18(36-15)27-8-7-13(24)25-19(27)30/h7-8,11-12,15-16,18,31H,5-6,9-10H2,1-4H3,(H,26,32)(H2,24,25,30)/t12-,15+,16?,18+,20-,38?/m0/s1
• InChIKey: XISCDIOUXFFCOF-CKVGVHIZSA-N
• XLogP: 0.74
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
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 ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 134571844) is ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is CCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OCC)OC1[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@]12O.

What is the InChIKey of ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The InChIKey is XISCDIOUXFFCOF-CKVGVHIZSA-N. The full InChI is InChI=1S/C21H31F2N4O10P/c1-5-33-14(28)10-35-38(32,26-12(9-11(3)4)17(29)34-6-2)37-16-15-20(16,31)21(22,23)18(36-15)27-8-7-13(24)25-19(27)30/h7-8,11-12,15-16,18,31H,5-6,9-10H2,1-4H3,(H,26,32)(H2,24,25,30)/t12-,15+,16?,18+,20-,38?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 568.47 g/mol, XLogP of 0.74, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(1R,3R,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 134571844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).