1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione

C18H22Cl2F3N2O8P — CID 129263727

About 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione

1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione (PubChem CID 129263727) has the molecular formula C18H22Cl2F3N2O8P and a molecular weight of 553.25 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione
• PubChem CID: 129263727
• Molecular Formula: C18H22Cl2F3N2O8P
• Molecular Weight: 553.25 g/mol
• Exact Mass: 552.04
• IUPAC Name: 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione
• SMILES: CC(C)=CCC(Cc1cn([C@@H]2O[C@H](COP(=O)(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C18H22Cl2F3N2O8P/c1-8(2)3-4-9(14(28)18(21,22)23)5-10-6-25(17(30)24-15(10)29)16-13(27)12(26)11(33-16)7-32-34(19,20)31/h3,6,9,11-13,16,26-27H,4-5,7H2,1-2H3,(H,24,29,30)/t9?,11-,12?,13?,16-/m1/s1
• InChIKey: HXDBHVAFHACZRA-OINLZDNRSA-N
• XLogP: 2.40
• TPSA: 147.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.25
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
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 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione (CID 129263727) is 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione is CC(C)=CCC(Cc1cn([C@@H]2O[C@H](COP(=O)(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F.

What is the InChIKey of 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione?

The InChIKey is HXDBHVAFHACZRA-OINLZDNRSA-N. The full InChI is InChI=1S/C18H22Cl2F3N2O8P/c1-8(2)3-4-9(14(28)18(21,22)23)5-10-6-25(17(30)24-15(10)29)16-13(27)12(26)11(33-16)7-32-34(19,20)31/h3,6,9,11-13,16,26-27H,4-5,7H2,1-2H3,(H,24,29,30)/t9?,11-,12?,13?,16-/m1/s1.

What are the key properties of 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione?

1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione has a molecular weight of 553.25 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 129263727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).