ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate

C21H25ClN3O9P — CID 126675954

About ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate

ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate (PubChem CID 126675954) has the molecular formula C21H25ClN3O9P and a molecular weight of 529.87 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate
• PubChem CID: 126675954
• Molecular Formula: C21H25ClN3O9P
• Molecular Weight: 529.87 g/mol
• Exact Mass: 529.10
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate
• SMILES: C=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H25ClN3O9P/c1-3-14(20(28)31-4-2)24-35(30,34-13-8-6-5-7-9-13)32-12-15-18(27)17(22)19(33-15)25-11-10-16(26)23-21(25)29/h3,5-11,14-15,17-19,27H,1,4,12H2,2H3,(H,24,30)(H,23,26,29)/t14-,15+,17-,18+,19+,35?/m0/s1
• InChIKey: CCRKBFKGVVULEK-HSXHPLNWSA-N
• XLogP: 1.31
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.87
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate (CID 126675954) is ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate is C=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1ccccc1)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

The InChIKey is CCRKBFKGVVULEK-HSXHPLNWSA-N. The full InChI is InChI=1S/C21H25ClN3O9P/c1-3-14(20(28)31-4-2)24-35(30,34-13-8-6-5-7-9-13)32-12-15-18(27)17(22)19(33-15)25-11-10-16(26)23-21(25)29/h3,5-11,14-15,17-19,27H,1,4,12H2,2H3,(H,24,30)(H,23,26,29)/t14-,15+,17-,18+,19+,35?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate has a molecular weight of 529.87 g/mol, XLogP of 1.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate is sourced from PubChem (CID 126675954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).