5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C18H16FN2O5PS — CID 153341991

IUPAC5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESC#Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=S)[nH]c1=O
InChIInChI=1S/C18H16FN2O5PS/c1-2-11-8-21(18(28)20-17(11)22)16-6-4-14(25-16)10-24-27-23-9-12-7-13(19)3-5-15(12)26-27/h1,3,5,7-8,14,16H,4,6,9-10H2,(H,20,22,28)
InChIKeyNMQBPCCLUVWOCK-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.56
Rot. Bonds4

About 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 153341991) has the molecular formula C18H16FN2O5PS and a molecular weight of 422.37 g/mol. Its IUPAC name is 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID153341991
Molecular FormulaC18H16FN2O5PS
Molecular Weight422.37 g/mol
Exact Mass422.05
IUPAC Name5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESC#Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=S)[nH]c1=O
InChIInChI=1S/C18H16FN2O5PS/c1-2-11-8-21(18(28)20-17(11)22)16-6-4-14(25-16)10-24-27-23-9-12-7-13(19)3-5-15(12)26-27/h1,3,5,7-8,14,16H,4,6,9-10H2,(H,20,22,28)
InChIKeyNMQBPCCLUVWOCK-UHFFFAOYSA-N
XLogP3.56
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 153341991) is 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is C#Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=S)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NMQBPCCLUVWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN2O5PS/c1-2-11-8-21(18(28)20-17(11)22)16-6-4-14(25-16)10-24-27-23-9-12-7-13(19)3-5-15(12)26-27/h1,3,5,7-8,14,16H,4,6,9-10H2,(H,20,22,28).
What are the key properties of 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 422.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 153341991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).