ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C22H34F2N3O10P — CID 134571198

About ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 134571198) has the molecular formula C22H34F2N3O10P and a molecular weight of 569.50 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 134571198
• Molecular Formula: C22H34F2N3O10P
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.19
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C22H34F2N3O10P/c1-6-33-17(28)12-36-38(32,26-15(10-13(3)4)19(30)34-7-2)35-11-16-18(29)22(23,24)20(37-16)27-9-8-14(5)25-21(27)31/h8-9,13,15-16,18,20,29H,6-7,10-12H2,1-5H3,(H,26,32)/t15-,16+,18+,20+,38?/m0/s1
• InChIKey: WNCVNLLASNXNAY-SPTHHZIWSA-N
• XLogP: 1.72
• TPSA: 164.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 134571198) is ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is CCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

The InChIKey is WNCVNLLASNXNAY-SPTHHZIWSA-N. The full InChI is InChI=1S/C22H34F2N3O10P/c1-6-33-17(28)12-36-38(32,26-15(10-13(3)4)19(30)34-7-2)35-11-16-18(29)22(23,24)20(37-16)27-9-8-14(5)25-21(27)31/h8-9,13,15-16,18,20,29H,6-7,10-12H2,1-5H3,(H,26,32)/t15-,16+,18+,20+,38?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 569.50 g/mol, XLogP of 1.72, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 134571198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).