1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

C17H16FN2O6PS — CID 171528756

IUPAC1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=S)[nH]c1=O
InChIInChI=1S/C17H16FN2O6PS/c18-12-1-3-14-10(5-12)8-23-27(26-14)24-9-13-2-4-15(25-13)20-6-11(7-21)16(22)19-17(20)28/h1,3,5-7,13,15H,2,4,8-9H2,(H,19,22,28)
InChIKeyBHXLZFSYMOMZBC-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.39
Rot. Bonds5

About 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (PubChem CID 171528756) has the molecular formula C17H16FN2O6PS and a molecular weight of 426.36 g/mol. Its IUPAC name is 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
PubChem CID171528756
Molecular FormulaC17H16FN2O6PS
Molecular Weight426.36 g/mol
Exact Mass426.05
IUPAC Name1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=S)[nH]c1=O
InChIInChI=1S/C17H16FN2O6PS/c18-12-1-3-14-10(5-12)8-23-27(26-14)24-9-13-2-4-15(25-13)20-6-11(7-21)16(22)19-17(20)28/h1,3,5-7,13,15H,2,4,8-9H2,(H,19,22,28)
InChIKeyBHXLZFSYMOMZBC-UHFFFAOYSA-N
XLogP3.39
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153342502
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane
CID 156803951
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342374
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The IUPAC name of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (CID 171528756) is 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is O=Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=S)[nH]c1=O.
What is the InChIKey of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
The InChIKey is BHXLZFSYMOMZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN2O6PS/c18-12-1-3-14-10(5-12)8-23-27(26-14)24-9-13-2-4-15(25-13)20-6-11(7-21)16(22)19-17(20)28/h1,3,5-7,13,15H,2,4,8-9H2,(H,19,22,28).
What are the key properties of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde has a molecular weight of 426.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is sourced from PubChem (CID 171528756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).