(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate

C13H20NO6P — CID 67773619

IUPAC(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(O)O)c(=O)c1
InChIInChI=1S/C13H20NO6P/c1-10-7-12(11-5-3-2-4-6-11)14(13(15)8-10)19-9-20-21(16,17)18/h7-8,11H,2-6,9H2,1H3,(H2,16,17,18)
InChIKeyNTKBXPWLNROYPE-UHFFFAOYSA-N
MW317.28 g/mol
LogP1.70
Rot. Bonds5

About (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate

(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate (PubChem CID 67773619) has the molecular formula C13H20NO6P and a molecular weight of 317.28 g/mol. Its IUPAC name is (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate
PubChem CID67773619
Molecular FormulaC13H20NO6P
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(O)O)c(=O)c1
InChIInChI=1S/C13H20NO6P/c1-10-7-12(11-5-3-2-4-6-11)14(13(15)8-10)19-9-20-21(16,17)18/h7-8,11H,2-6,9H2,1H3,(H2,16,17,18)
InChIKeyNTKBXPWLNROYPE-UHFFFAOYSA-N
XLogP1.70
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate?
The IUPAC name of (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate (CID 67773619) is (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate.
What is the SMILES notation for (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate?
The canonical SMILES for (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate is Cc1cc(C2CCCCC2)n(OCOP(=O)(O)O)c(=O)c1.
What is the InChIKey of (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate?
The InChIKey is NTKBXPWLNROYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO6P/c1-10-7-12(11-5-3-2-4-6-11)14(13(15)8-10)19-9-20-21(16,17)18/h7-8,11H,2-6,9H2,1H3,(H2,16,17,18).
What are the key properties of (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate?
(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate has a molecular weight of 317.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl dihydrogen phosphate is sourced from PubChem (CID 67773619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).