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

C17H19F2N2O6P — CID 164882016

IUPAC1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
SMILESCF.O=c1[nH]c(=O)n(C2CCC(COP3OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H16FN2O6P.CH3F/c17-12-7-19(16(21)18-15(12)20)14-6-5-11(24-14)9-23-26-22-8-10-3-1-2-4-13(10)25-26;1-2/h1-4,7,11,14H,5-6,8-9H2,(H,18,20,21);1H3
InChIKeyWMPVDHIZMWJBCF-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.79
Rot. Bonds4

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

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane (PubChem CID 164882016) has the molecular formula C17H19F2N2O6P and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane.

Molecular Properties

Compound Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
PubChem CID164882016
Molecular FormulaC17H19F2N2O6P
Molecular Weight416.32 g/mol
Exact Mass416.09
IUPAC Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
SMILESCF.O=c1[nH]c(=O)n(C2CCC(COP3OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H16FN2O6P.CH3F/c17-12-7-19(16(21)18-15(12)20)14-6-5-11(24-14)9-23-26-22-8-10-3-1-2-4-13(10)25-26;1-2/h1-4,7,11,14H,5-6,8-9H2,(H,18,20,21);1H3
InChIKeyWMPVDHIZMWJBCF-UHFFFAOYSA-N
XLogP2.79
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
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
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342374
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
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-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane?
The IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane (CID 164882016) is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane.
What is the SMILES notation for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane?
The canonical SMILES for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane is CF.O=c1[nH]c(=O)n(C2CCC(COP3OCc4ccccc4O3)O2)cc1F.
What is the InChIKey of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane?
The InChIKey is WMPVDHIZMWJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN2O6P.CH3F/c17-12-7-19(16(21)18-15(12)20)14-6-5-11(24-14)9-23-26-22-8-10-3-1-2-4-13(10)25-26;1-2/h1-4,7,11,14H,5-6,8-9H2,(H,18,20,21);1H3.
What are the key properties of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane?
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane has a molecular weight of 416.32 g/mol, XLogP of 2.79, 4 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)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane is sourced from PubChem (CID 164882016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).