1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C17H16F3N2O6P — CID 144900146

IUPAC1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CCC(COP3OCc4ccccc4O3)(C(F)F)O2)cc1F
InChIInChI=1S/C17H16F3N2O6P/c18-11-7-22(16(24)21-14(11)23)13-5-6-17(27-13,15(19)20)9-26-29-25-8-10-3-1-2-4-12(10)28-29/h1-4,7,13,15H,5-6,8-9H2,(H,21,23,24)
InChIKeyOQWBGSVQAUJQFK-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.84
Rot. Bonds5

About 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 144900146) has the molecular formula C17H16F3N2O6P and a molecular weight of 432.29 g/mol. Its IUPAC name is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID144900146
Molecular FormulaC17H16F3N2O6P
Molecular Weight432.29 g/mol
Exact Mass432.07
IUPAC Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CCC(COP3OCc4ccccc4O3)(C(F)F)O2)cc1F
InChIInChI=1S/C17H16F3N2O6P/c18-11-7-22(16(24)21-14(11)23)13-5-6-17(27-13,15(19)20)9-26-29-25-8-10-3-1-2-4-12(10)28-29/h1-4,7,13,15H,5-6,8-9H2,(H,21,23,24)
InChIKeyOQWBGSVQAUJQFK-UHFFFAOYSA-N
XLogP2.84
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 144900146) is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CCC(COP3OCc4ccccc4O3)(C(F)F)O2)cc1F.
What is the InChIKey of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is OQWBGSVQAUJQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N2O6P/c18-11-7-22(16(24)21-14(11)23)13-5-6-17(27-13,15(19)20)9-26-29-25-8-10-3-1-2-4-12(10)28-29/h1-4,7,13,15H,5-6,8-9H2,(H,21,23,24).
What are the key properties of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 432.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 144900146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).