[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid

C11H17N2O6P — CID 101180478

IUPAC[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
SMILESO=c1ccn([C@H]2CCCC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H17N2O6P/c14-10-5-6-13(11(15)12-10)8-3-1-2-4-9(8)19-7-20(16,17)18/h5-6,8-9H,1-4,7H2,(H,12,14,15)(H2,16,17,18)/t8-,9-/m0/s1
InChIKeyHCVYZHXEBOETOO-IUCAKERBSA-N
MW304.24 g/mol
LogP0.17
Rot. Bonds4

About [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid

[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid (PubChem CID 101180478) has the molecular formula C11H17N2O6P and a molecular weight of 304.24 g/mol. Its IUPAC name is [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
PubChem CID101180478
Molecular FormulaC11H17N2O6P
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
SMILESO=c1ccn([C@H]2CCCC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H17N2O6P/c14-10-5-6-13(11(15)12-10)8-3-1-2-4-9(8)19-7-20(16,17)18/h5-6,8-9H,1-4,7H2,(H,12,14,15)(H2,16,17,18)/t8-,9-/m0/s1
InChIKeyHCVYZHXEBOETOO-IUCAKERBSA-N
XLogP0.17
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 50.17
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

[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid
CID 10687989
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 57398426
[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
CID 51051218
[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid
CID 175954981
1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 140695957
[(2R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 58521254
[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 90696831
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]oxymethyl-methoxyphosphinic acid
CID 174224091
1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 87424353
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid?
The IUPAC name of [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid (CID 101180478) is [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid.
What is the SMILES notation for [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid?
The canonical SMILES for [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid is O=c1ccn([C@H]2CCCC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid?
The InChIKey is HCVYZHXEBOETOO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17N2O6P/c14-10-5-6-13(11(15)12-10)8-3-1-2-4-9(8)19-7-20(16,17)18/h5-6,8-9H,1-4,7H2,(H,12,14,15)(H2,16,17,18)/t8-,9-/m0/s1.
What are the key properties of [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid?
[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid has a molecular weight of 304.24 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid is sourced from PubChem (CID 101180478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).