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

C22H28BrClN3O10P — CID 126618140

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

ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate (PubChem CID 126618140) has the molecular formula C22H28BrClN3O10P and a molecular weight of 640.81 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate
• PubChem CID: 126618140
• Molecular Formula: C22H28BrClN3O10P
• Molecular Weight: 640.81 g/mol
• Exact Mass: 639.04
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate
• SMILES: CCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1)C(C)OC
• InChI: InChI=1S/C22H28BrClN3O10P/c1-4-34-19(30)17(13(2)33-3)26-38(32,37-14-8-6-5-7-9-14)35-12-15-18(29)22(23,24)20(36-15)27-11-10-16(28)25-21(27)31/h5-11,13,15,17-18,20,29H,4,12H2,1-3H3,(H,26,32)(H,25,28,31)/t13?,15-,17+,18-,20-,22+,38?/m1/s1
• InChIKey: UNYTXBZRLGESML-JJIOITQASA-N
• XLogP: 1.88
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate (CID 126618140) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate.

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

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

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

The InChIKey is UNYTXBZRLGESML-JJIOITQASA-N. The full InChI is InChI=1S/C22H28BrClN3O10P/c1-4-34-19(30)17(13(2)33-3)26-38(32,37-14-8-6-5-7-9-14)35-12-15-18(29)22(23,24)20(36-15)27-11-10-16(28)25-21(27)31/h5-11,13,15,17-18,20,29H,4,12H2,1-3H3,(H,26,32)(H,25,28,31)/t13?,15-,17+,18-,20-,22+,38?/m1/s1.

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

ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate has a molecular weight of 640.81 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate is sourced from PubChem (CID 126618140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).