4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one

C12H19FN3O5PS — CID 58196202

IUPAC4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
SMILESCCOP(C)(=O)COCC1OC(n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C12H19FN3O5PS/c1-3-20-22(2,18)7-19-5-10-21-9(6-23-10)16-4-8(13)11(14)15-12(16)17/h4,9-10H,3,5-7H2,1-2H3,(H2,14,15,17)
InChIKeyQVKQHFYIMNAAQJ-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.47
Rot. Bonds7

About 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one

4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one (PubChem CID 58196202) has the molecular formula C12H19FN3O5PS and a molecular weight of 367.34 g/mol. Its IUPAC name is 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
PubChem CID58196202
Molecular FormulaC12H19FN3O5PS
Molecular Weight367.34 g/mol
Exact Mass367.08
IUPAC Name4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
SMILESCCOP(C)(=O)COCC1OC(n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C12H19FN3O5PS/c1-3-20-22(2,18)7-19-5-10-21-9(6-23-10)16-4-8(13)11(14)15-12(16)17/h4,9-10H,3,5-7H2,1-2H3,(H2,14,15,17)
InChIKeyQVKQHFYIMNAAQJ-UHFFFAOYSA-N
XLogP1.47
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one (CID 58196202) is 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one is CCOP(C)(=O)COCC1OC(n2cc(F)c(N)nc2=O)CS1.
What is the InChIKey of 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?
The InChIKey is QVKQHFYIMNAAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN3O5PS/c1-3-20-22(2,18)7-19-5-10-21-9(6-23-10)16-4-8(13)11(14)15-12(16)17/h4,9-10H,3,5-7H2,1-2H3,(H2,14,15,17).
What are the key properties of 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one has a molecular weight of 367.34 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 58196202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).