methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

C22H24BrF3N3O9P — CID 91514087

About methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 91514087) has the molecular formula C22H24BrF3N3O9P and a molecular weight of 642.32 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 91514087
• Molecular Formula: C22H24BrF3N3O9P
• Molecular Weight: 642.32 g/mol
• Exact Mass: 641.04
• IUPAC Name: methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H24BrF3N3O9P/c1-12(20(32)35-2)28-39(34,38-15-5-3-14(4-6-15)22(24,25)26)36-11-17-16(30)9-18(37-17)29-10-13(7-8-23)19(31)27-21(29)33/h3-8,10,12,16-18,30H,9,11H2,1-2H3,(H,28,34)(H,27,31,33)/t12-,16?,17+,18+,39?/m0/s1
• InChIKey: VUNSOVSFXNGDLU-ZMHPKCHGSA-N
• XLogP: 2.92
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.32
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 91514087) is methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is VUNSOVSFXNGDLU-ZMHPKCHGSA-N. The full InChI is InChI=1S/C22H24BrF3N3O9P/c1-12(20(32)35-2)28-39(34,38-15-5-3-14(4-6-15)22(24,25)26)36-11-17-16(30)9-18(37-17)29-10-13(7-8-23)19(31)27-21(29)33/h3-8,10,12,16-18,30H,9,11H2,1-2H3,(H,28,34)(H,27,31,33)/t12-,16?,17+,18+,39?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 642.32 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 91514087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).