[(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate

C24H30ClFN3O9P — CID 118096913

About [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate (PubChem CID 118096913) has the molecular formula C24H30ClFN3O9P and a molecular weight of 589.94 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate
• PubChem CID: 118096913
• Molecular Formula: C24H30ClFN3O9P
• Molecular Weight: 589.94 g/mol
• Exact Mass: 589.14
• IUPAC Name: [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)O[C@@H]1[C@@H](COP2(=O)OCCC(c3cccc(Cl)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
• InChI: InChI=1S/C24H30ClFN3O9P/c1-13(2)19(27)21(31)37-20-17(36-22(24(20,3)26)29-9-7-18(30)28-23(29)32)12-35-39(33)34-10-8-16(38-39)14-5-4-6-15(25)11-14/h4-7,9,11,13,16-17,19-20,22H,8,10,12,27H2,1-3H3,(H,28,30,32)/t16?,17-,19?,20-,22-,24-,39?/m1/s1
• InChIKey: KPKSFRSEDXEBFN-HLGBLANCSA-N
• XLogP: 3.01
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.94
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate (CID 118096913) is [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)O[C@@H]1[C@@H](COP2(=O)OCCC(c3cccc(Cl)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

The InChIKey is KPKSFRSEDXEBFN-HLGBLANCSA-N. The full InChI is InChI=1S/C24H30ClFN3O9P/c1-13(2)19(27)21(31)37-20-17(36-22(24(20,3)26)29-9-7-18(30)28-23(29)32)12-35-39(33)34-10-8-16(38-39)14-5-4-6-15(25)11-14/h4-7,9,11,13,16-17,19-20,22H,8,10,12,27H2,1-3H3,(H,28,30,32)/t16?,17-,19?,20-,22-,24-,39?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

[(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 589.94 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 118096913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).