[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid

C13H21N2O6P — CID 10687989

IUPAC[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid
SMILESCc1cn([C@@H]2CCCCC[C@H]2OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O6P/c1-9-7-15(13(17)14-12(9)16)10-5-3-2-4-6-11(10)21-8-22(18,19)20/h7,10-11H,2-6,8H2,1H3,(H,14,16,17)(H2,18,19,20)/t10-,11-/m1/s1
InChIKeyMFYSBYKZEZZLSX-GHMZBOCLSA-N
MW332.29 g/mol
LogP0.87
Rot. Bonds4

About [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid

[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid (PubChem CID 10687989) has the molecular formula C13H21N2O6P and a molecular weight of 332.29 g/mol. Its IUPAC name is [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid
PubChem CID10687989
Molecular FormulaC13H21N2O6P
Molecular Weight332.29 g/mol
Exact Mass332.11
IUPAC Name[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid
SMILESCc1cn([C@@H]2CCCCC[C@H]2OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O6P/c1-9-7-15(13(17)14-12(9)16)10-5-3-2-4-6-11(10)21-8-22(18,19)20/h7,10-11H,2-6,8H2,1H3,(H,14,16,17)(H2,18,19,20)/t10-,11-/m1/s1
InChIKeyMFYSBYKZEZZLSX-GHMZBOCLSA-N
XLogP0.87
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.87
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

[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(3S,4S)-1-cyclohexyl-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 133065275
[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid
CID 25121232
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 22823627
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid?
The IUPAC name of [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid (CID 10687989) is [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid.
What is the SMILES notation for [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid?
The canonical SMILES for [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid is Cc1cn([C@@H]2CCCCC[C@H]2OCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid?
The InChIKey is MFYSBYKZEZZLSX-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N2O6P/c1-9-7-15(13(17)14-12(9)16)10-5-3-2-4-6-11(10)21-8-22(18,19)20/h7,10-11H,2-6,8H2,1H3,(H,14,16,17)(H2,18,19,20)/t10-,11-/m1/s1.
What are the key properties of [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid?
[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid has a molecular weight of 332.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid is sourced from PubChem (CID 10687989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).