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

C8H10NO6P — CID 1051

IUPAC(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
MW247.14 g/mol
LogP0.52
Rot. Bonds4

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

(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 1051) has the molecular formula C8H10NO6P and a molecular weight of 247.14 g/mol. Its IUPAC name is (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID1051
Molecular FormulaC8H10NO6P
Molecular Weight247.14 g/mol
Exact Mass247.02
IUPAC Name(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
XLogP0.52
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyridoxal
CID 1050
Vitamin B6
CID 104817
Pyridoxamine 5'-phosphate
CID 1053
4-Pyridoxic Acid
CID 6723
Pyridoxal 5'-phosphate monohydrate
CID 38882
Pyridoxal hydrochloride
CID 6171
Pyridoxine 5'-phosphate
CID 1055
Deoxypyridoxine
CID 6094
4-Pyridoxolactone
CID 151228
(4-Formyl-5-hydroxy-6-methylpyridin-1-ium-3-yl)methyl hydrogen phosphate
CID 177532046
Mrs 2219
CID 3960826
5-Hydroxy-6-methyl-3,4-pyridinedicarboxylic acid
CID 440403

Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (CID 1051) is (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is NGVDGCNFYWLIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14).
What are the key properties of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 247.14 g/mol, XLogP of 0.52, 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-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 1051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).