1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

About 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 153341978) has the molecular formula C18H20FN2O6P and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID	153341978
Molecular Formula	C18H20FN2O6P
Molecular Weight	410.34 g/mol
Exact Mass	410.10
IUPAC Name	1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILES	Cc1cc(C)c2c(c1)COP(OCC1CCC(n3cc(F)c(=O)[nH]c3=O)O1)O2
InChI	InChI=1S/C18H20FN2O6P/c1-10-5-11(2)16-12(6-10)8-24-28(27-16)25-9-13-3-4-15(26-13)21-7-14(19)17(22)20-18(21)23/h5-7,13,15H,3-4,8-9H2,1-2H3,(H,20,22,23)
InChIKey	WOQCQNOIOLTIMA-UHFFFAOYSA-N
XLogP	2.82
TPSA	91.78 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.34
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 153341978) is 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is Cc1cc(C)c2c(c1)COP(OCC1CCC(n3cc(F)c(=O)[nH]c3=O)O1)O2.

What is the InChIKey of 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is WOQCQNOIOLTIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN2O6P/c1-10-5-11(2)16-12(6-10)8-24-28(27-16)25-9-13-3-4-15(26-13)21-7-14(19)17(22)20-18(21)23/h5-7,13,15H,3-4,8-9H2,1-2H3,(H,20,22,23).

What are the key properties of 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 410.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 153341978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).