5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C16H16FN2O7P — CID 153341919

IUPAC5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CCC(COP3(=O)OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H16FN2O7P/c17-12-7-19(16(21)18-15(12)20)14-6-5-11(25-14)9-24-27(22)23-8-10-3-1-2-4-13(10)26-27/h1-4,7,11,14H,5-6,8-9H2,(H,18,20,21)
InChIKeyNIZDEZSABFAQIB-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.09
Rot. Bonds4

About 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 153341919) has the molecular formula C16H16FN2O7P and a molecular weight of 398.28 g/mol. Its IUPAC name is 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID153341919
Molecular FormulaC16H16FN2O7P
Molecular Weight398.28 g/mol
Exact Mass398.07
IUPAC Name5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CCC(COP3(=O)OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H16FN2O7P/c17-12-7-19(16(21)18-15(12)20)14-6-5-11(25-14)9-24-27(22)23-8-10-3-1-2-4-13(10)26-27/h1-4,7,11,14H,5-6,8-9H2,(H,18,20,21)
InChIKeyNIZDEZSABFAQIB-UHFFFAOYSA-N
XLogP2.09
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 153341919) is 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CCC(COP3(=O)OCc4ccccc4O3)O2)cc1F.
What is the InChIKey of 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NIZDEZSABFAQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN2O7P/c17-12-7-19(16(21)18-15(12)20)14-6-5-11(25-14)9-24-27(22)23-8-10-3-1-2-4-13(10)26-27/h1-4,7,11,14H,5-6,8-9H2,(H,18,20,21).
What are the key properties of 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 398.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 153341919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).