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

C20H25ClN3O9P — CID 126647627

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

ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126647627) has the molecular formula C20H25ClN3O9P and a molecular weight of 517.86 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]propanoate.

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]propanoate
• PubChem CID: 126647627
• Molecular Formula: C20H25ClN3O9P
• Molecular Weight: 517.86 g/mol
• Exact Mass: 517.10
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C20H25ClN3O9P/c1-3-30-19(27)12(2)23-34(29,33-13-7-5-4-6-8-13)31-11-14-17(26)16(21)18(32-14)24-10-9-15(25)22-20(24)28/h4-10,12,14,16-18,26H,3,11H2,1-2H3,(H,23,29)(H,22,25,28)/t12-,14+,16-,17+,18+,34+/m0/s1
• InChIKey: LOVNRHMBQDRNFV-MWHPWAEWSA-N
• XLogP: 1.15
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.86
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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]propanoate?

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]propanoate (CID 126647627) is ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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]propanoate?

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]propanoate is CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1ccccc1.

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]propanoate?

The InChIKey is LOVNRHMBQDRNFV-MWHPWAEWSA-N. The full InChI is InChI=1S/C20H25ClN3O9P/c1-3-30-19(27)12(2)23-34(29,33-13-7-5-4-6-8-13)31-11-14-17(26)16(21)18(32-14)24-10-9-15(25)22-20(24)28/h4-10,12,14,16-18,26H,3,11H2,1-2H3,(H,23,29)(H,22,25,28)/t12-,14+,16-,17+,18+,34+/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]propanoate?

ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 517.86 g/mol, XLogP of 1.15, 10 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]propanoate is sourced from PubChem (CID 126647627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).