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

C8H12NO6P — CID 1055

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen 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)
InChIKeyWHOMFKWHIQZTHY-UHFFFAOYSA-N
MW249.16 g/mol
LogP0.20
Rot. Bonds4

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

[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 1055) has the molecular formula C8H12NO6P and a molecular weight of 249.16 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID1055
Molecular FormulaC8H12NO6P
Molecular Weight249.16 g/mol
Exact Mass249.04
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen 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)
InChIKeyWHOMFKWHIQZTHY-UHFFFAOYSA-N
XLogP0.20
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 50.20
H-Bond Donors ≤ 54
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 [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 1055) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(CO)c1O.
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is WHOMFKWHIQZTHY-UHFFFAOYSA-N. 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).
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 249.16 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 1055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).