[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid

C8H12FN2O6P — CID 56946660

IUPAC[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
SMILESO=c1ccn(CC(F)COCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H12FN2O6P/c9-6(4-17-5-18(14,15)16)3-11-2-1-7(12)10-8(11)13/h1-2,6H,3-5H2,(H,10,12,13)(H2,14,15,16)
InChIKeyUHCZXVFKHMZTCD-UHFFFAOYSA-N
MW282.16 g/mol
LogP-0.97
Rot. Bonds6

About [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid

[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid (PubChem CID 56946660) has the molecular formula C8H12FN2O6P and a molecular weight of 282.16 g/mol. Its IUPAC name is [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
PubChem CID56946660
Molecular FormulaC8H12FN2O6P
Molecular Weight282.16 g/mol
Exact Mass282.04
IUPAC Name[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
SMILESO=c1ccn(CC(F)COCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H12FN2O6P/c9-6(4-17-5-18(14,15)16)3-11-2-1-7(12)10-8(11)13/h1-2,6H,3-5H2,(H,10,12,13)(H2,14,15,16)
InChIKeyUHCZXVFKHMZTCD-UHFFFAOYSA-N
XLogP-0.97
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 11254871
2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate
CID 6431744
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 157452946
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
CID 25243235
disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione
CID 11500754
5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid?
The IUPAC name of [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid (CID 56946660) is [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid.
What is the SMILES notation for [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid?
The canonical SMILES for [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid is O=c1ccn(CC(F)COCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid?
The InChIKey is UHCZXVFKHMZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN2O6P/c9-6(4-17-5-18(14,15)16)3-11-2-1-7(12)10-8(11)13/h1-2,6H,3-5H2,(H,10,12,13)(H2,14,15,16).
What are the key properties of [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid?
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid has a molecular weight of 282.16 g/mol, XLogP of -0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid is sourced from PubChem (CID 56946660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).