(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate

C8H10NO7P — CID 3253681

IUPAC(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate
SMILESCc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-]
InChIInChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
InChIKeyBBWRYPTUKZTWFD-UHFFFAOYSA-N
MW263.14 g/mol
LogP-0.24
Rot. Bonds4

About (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate

(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate (PubChem CID 3253681) has the molecular formula C8H10NO7P and a molecular weight of 263.14 g/mol. Its IUPAC name is (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate
PubChem CID3253681
Molecular FormulaC8H10NO7P
Molecular Weight263.14 g/mol
Exact Mass263.02
IUPAC Name(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate
SMILESCc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-]
InChIInChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
InChIKeyBBWRYPTUKZTWFD-UHFFFAOYSA-N
XLogP-0.24
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate?
The IUPAC name of (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate (CID 3253681) is (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate.
What is the SMILES notation for (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate?
The canonical SMILES for (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate is Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-].
What is the InChIKey of (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate?
The InChIKey is BBWRYPTUKZTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15).
What are the key properties of (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate?
(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate has a molecular weight of 263.14 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate is sourced from PubChem (CID 3253681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).