(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

C9H12NO6P — CID 24977562

IUPAC(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCC(=O)c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C9H12NO6P/c1-5-9(12)8(6(2)11)7(3-10-5)4-16-17(13,14)15/h3,12H,4H2,1-2H3,(H2,13,14,15)
InChIKeySGLUJRWMMBSFNZ-UHFFFAOYSA-N
MW261.17 g/mol
LogP0.91
Rot. Bonds4

About (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 24977562) has the molecular formula C9H12NO6P and a molecular weight of 261.17 g/mol. Its IUPAC name is (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID24977562
Molecular FormulaC9H12NO6P
Molecular Weight261.17 g/mol
Exact Mass261.04
IUPAC Name(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCC(=O)c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C9H12NO6P/c1-5-9(12)8(6(2)11)7(3-10-5)4-16-17(13,14)15/h3,12H,4H2,1-2H3,(H2,13,14,15)
InChIKeySGLUJRWMMBSFNZ-UHFFFAOYSA-N
XLogP0.91
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (CID 24977562) is (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is CC(=O)c1c(COP(=O)(O)O)cnc(C)c1O.
What is the InChIKey of (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is SGLUJRWMMBSFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO6P/c1-5-9(12)8(6(2)11)7(3-10-5)4-16-17(13,14)15/h3,12H,4H2,1-2H3,(H2,13,14,15).
What are the key properties of (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 261.17 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 24977562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).