[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate

C8H10NO6P-2 — CID 24794348

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(CO)c1O
InChIInChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2
InChIKeyWHOMFKWHIQZTHY-UHFFFAOYSA-L
MW247.14 g/mol
LogP-1.07
Rot. Bonds4

About [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate

[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate (PubChem CID 24794348) has the molecular formula C8H10NO6P-2 and a molecular weight of 247.14 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
PubChem CID24794348
Molecular FormulaC8H10NO6P-2
Molecular Weight247.14 g/mol
Exact Mass247.03
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(CO)c1O
InChIInChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2
InChIKeyWHOMFKWHIQZTHY-UHFFFAOYSA-L
XLogP-1.07
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate (CID 24794348) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate is Cc1ncc(COP(=O)([O-])[O-])c(CO)c1O.
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate?
The InChIKey is WHOMFKWHIQZTHY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2.
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate has a molecular weight of 247.14 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate is sourced from PubChem (CID 24794348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).