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

C9H15N2O7P — CID 11254871

IUPAC[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
SMILESO=c1ccn(C(CO)CCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H15N2O7P/c12-5-7(2-4-18-6-19(15,16)17)11-3-1-8(13)10-9(11)14/h1,3,7,12H,2,4-6H2,(H,10,13,14)(H2,15,16,17)
InChIKeyAQFPYAQSEDMQGL-UHFFFAOYSA-N
MW294.20 g/mol
LogP-1.39
Rot. Bonds7

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

[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid (PubChem CID 11254871) has the molecular formula C9H15N2O7P and a molecular weight of 294.20 g/mol. Its IUPAC name is [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
PubChem CID11254871
Molecular FormulaC9H15N2O7P
Molecular Weight294.20 g/mol
Exact Mass294.06
IUPAC Name[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
SMILESO=c1ccn(C(CO)CCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H15N2O7P/c12-5-7(2-4-18-6-19(15,16)17)11-3-1-8(13)10-9(11)14/h1,3,7,12H,2,4-6H2,(H,10,13,14)(H2,15,16,17)
InChIKeyAQFPYAQSEDMQGL-UHFFFAOYSA-N
XLogP-1.39
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 157452946
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
CID 56946660
sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)
CID 11181245
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt
CID 66780829
[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
CID 11153144
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
CID 25243235
1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
CID 142535865

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?
The IUPAC name of [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid (CID 11254871) is [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid.
What is the SMILES notation for [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?
The canonical SMILES for [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid is O=c1ccn(C(CO)CCOCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?
The InChIKey is AQFPYAQSEDMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O7P/c12-5-7(2-4-18-6-19(15,16)17)11-3-1-8(13)10-9(11)14/h1,3,7,12H,2,4-6H2,(H,10,13,14)(H2,15,16,17).
What are the key properties of [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?
[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid has a molecular weight of 294.20 g/mol, XLogP of -1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid is sourced from PubChem (CID 11254871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).