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

C22H28BrClN3O9P — CID 126647644

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

[(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate (PubChem CID 126647644) has the molecular formula C22H28BrClN3O9P and a molecular weight of 624.81 g/mol. Its IUPAC name is [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
• PubChem CID: 126647644
• Molecular Formula: C22H28BrClN3O9P
• Molecular Weight: 624.81 g/mol
• Exact Mass: 623.04
• IUPAC Name: [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OC[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H28BrClN3O9P/c1-13(2)19(30)33-11-14(3)26-37(32,36-15-7-5-4-6-8-15)34-12-16-18(29)22(23,24)20(35-16)27-10-9-17(28)25-21(27)31/h4-10,13-14,16,18,20,29H,11-12H2,1-3H3,(H,26,32)(H,25,28,31)/t14-,16+,18+,20+,22-,37+/m0/s1
• InChIKey: QTHYJPJCJGLSOU-FHCGZDNWSA-N
• XLogP: 2.51
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	2.51
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 [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate?

The IUPAC name of [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate (CID 126647644) is [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate.

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

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

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

The InChIKey is QTHYJPJCJGLSOU-FHCGZDNWSA-N. The full InChI is InChI=1S/C22H28BrClN3O9P/c1-13(2)19(30)33-11-14(3)26-37(32,36-15-7-5-4-6-8-15)34-12-16-18(29)22(23,24)20(35-16)27-10-9-17(28)25-21(27)31/h4-10,13-14,16,18,20,29H,11-12H2,1-3H3,(H,26,32)(H,25,28,31)/t14-,16+,18+,20+,22-,37+/m0/s1.

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

[(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate has a molecular weight of 624.81 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate is sourced from PubChem (CID 126647644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).