methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

C20H20BrF3N3O8P — CID 171628885

About methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 171628885) has the molecular formula C20H20BrF3N3O8P and a molecular weight of 598.27 g/mol. Its IUPAC name is methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 171628885
• Molecular Formula: C20H20BrF3N3O8P
• Molecular Weight: 598.27 g/mol
• Exact Mass: 597.01
• IUPAC Name: methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1
• InChI: InChI=1S/C20H20BrF3N3O8P/c1-11(18(29)32-2)26-36(31,35-13-5-3-12(21)4-6-13)33-10-14-7-8-16(34-14)27-9-15(20(22,23)24)17(28)25-19(27)30/h3-9,11,14,16H,10H2,1-2H3,(H,26,31)(H,25,28,30)/t11-,14-,16+,36?/m0/s1
• InChIKey: VFRZEPBLWNSRKT-PKVNZMHISA-N
• XLogP: 3.13
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.27
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (CID 171628885) is methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1.

What is the InChIKey of methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is VFRZEPBLWNSRKT-PKVNZMHISA-N. The full InChI is InChI=1S/C20H20BrF3N3O8P/c1-11(18(29)32-2)26-36(31,35-13-5-3-12(21)4-6-13)33-10-14-7-8-16(34-14)27-9-15(20(22,23)24)17(28)25-19(27)30/h3-9,11,14,16H,10H2,1-2H3,(H,26,31)(H,25,28,30)/t11-,14-,16+,36?/m0/s1.

What are the key properties of methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 598.27 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 171628885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).