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

C17H16FN2O7P — CID 153341916

IUPAC1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H16FN2O7P/c18-12-1-3-14-10(5-12)8-24-28(27-14)25-9-13-2-4-15(26-13)20-6-11(7-21)16(22)19-17(20)23/h1,3,5-7,13,15H,2,4,8-9H2,(H,19,22,23)
InChIKeyJLHQRSIGROBDCH-UHFFFAOYSA-N
MW410.29 g/mol
LogP2.02
Rot. Bonds5

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

1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 153341916) has the molecular formula C17H16FN2O7P and a molecular weight of 410.29 g/mol. Its IUPAC name is 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID153341916
Molecular FormulaC17H16FN2O7P
Molecular Weight410.29 g/mol
Exact Mass410.07
IUPAC Name1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H16FN2O7P/c18-12-1-3-14-10(5-12)8-24-28(27-14)25-9-13-2-4-15(26-13)20-6-11(7-21)16(22)19-17(20)23/h1,3,5-7,13,15H,2,4,8-9H2,(H,19,22,23)
InChIKeyJLHQRSIGROBDCH-UHFFFAOYSA-N
XLogP2.02
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (CID 153341916) is 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is O=Cc1cn(C2CCC(COP3OCc4cc(F)ccc4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is JLHQRSIGROBDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN2O7P/c18-12-1-3-14-10(5-12)8-24-28(27-14)25-9-13-2-4-15(26-13)20-6-11(7-21)16(22)19-17(20)23/h1,3,5-7,13,15H,2,4,8-9H2,(H,19,22,23).
What are the key properties of 1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 410.29 g/mol, XLogP of 2.02, 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]-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 153341916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).