[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid

C9H13NO6S — CID 142522270

IUPAC[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid
SMILESCc1nc(CS(=O)(=O)O)c(CO)c(CO)c1O
InChIInChI=1S/C9H13NO6S/c1-5-9(13)7(3-12)6(2-11)8(10-5)4-17(14,15)16/h11-13H,2-4H2,1H3,(H,14,15,16)
InChIKeyZLSUBYPSRHXUFH-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.53
Rot. Bonds4

About [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid

[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid (PubChem CID 142522270) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid
PubChem CID142522270
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid
SMILESCc1nc(CS(=O)(=O)O)c(CO)c(CO)c1O
InChIInChI=1S/C9H13NO6S/c1-5-9(13)7(3-12)6(2-11)8(10-5)4-17(14,15)16/h11-13H,2-4H2,1H3,(H,14,15,16)
InChIKeyZLSUBYPSRHXUFH-UHFFFAOYSA-N
XLogP-0.53
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid?
The IUPAC name of [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid (CID 142522270) is [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid?
The canonical SMILES for [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid is Cc1nc(CS(=O)(=O)O)c(CO)c(CO)c1O.
What is the InChIKey of [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid?
The InChIKey is ZLSUBYPSRHXUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S/c1-5-9(13)7(3-12)6(2-11)8(10-5)4-17(14,15)16/h11-13H,2-4H2,1H3,(H,14,15,16).
What are the key properties of [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid?
[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid has a molecular weight of 263.27 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 142522270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).