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

C29H30BrF3N3O9P — CID 91419560

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

benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate (PubChem CID 91419560) has the molecular formula C29H30BrF3N3O9P and a molecular weight of 732.44 g/mol. Its IUPAC name is benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 91419560
• Molecular Formula: C29H30BrF3N3O9P
• Molecular Weight: 732.44 g/mol
• Exact Mass: 731.09
• IUPAC Name: benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)(NP(=O)(OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30BrF3N3O9P/c1-28(2,26(39)42-16-18-6-4-3-5-7-18)35-46(41,45-21-10-8-20(9-11-21)29(31,32)33)43-17-23-22(37)14-24(44-23)36-15-19(12-13-30)25(38)34-27(36)40/h3-13,15,22-24,37H,14,16-17H2,1-2H3,(H,35,41)(H,34,38,40)/t22?,23-,24-,46?/m1/s1
• InChIKey: PQAJFEDSQWYOFC-OAGHUYEMSA-N
• XLogP: 4.88
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.44
LogP ≤ 5	4.88
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 benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate (CID 91419560) is benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate is CC(C)(NP(=O)(OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1.

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

The InChIKey is PQAJFEDSQWYOFC-OAGHUYEMSA-N. The full InChI is InChI=1S/C29H30BrF3N3O9P/c1-28(2,26(39)42-16-18-6-4-3-5-7-18)35-46(41,45-21-10-8-20(9-11-21)29(31,32)33)43-17-23-22(37)14-24(44-23)36-15-19(12-13-30)25(38)34-27(36)40/h3-13,15,22-24,37H,14,16-17H2,1-2H3,(H,35,41)(H,34,38,40)/t22?,23-,24-,46?/m1/s1.

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

benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 732.44 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 91419560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).