4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C8H11NO4S — CID 130284147

IUPAC4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C(O)SO)c1O
InChIInChI=1S/C8H11NO4S/c1-4-7(11)6(8(12)14-13)5(3-10)2-9-4/h2,8,10-13H,3H2,1H3
InChIKeyGBPBXIIHIFYPPZ-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.79
Rot. Bonds3

About 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 130284147) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID130284147
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C(O)SO)c1O
InChIInChI=1S/C8H11NO4S/c1-4-7(11)6(8(12)14-13)5(3-10)2-9-4/h2,8,10-13H,3H2,1H3
InChIKeyGBPBXIIHIFYPPZ-UHFFFAOYSA-N
XLogP0.79
TPSA93.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 143542315
5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
CID 57165678
4-(1-hydroxy-2-methoxyethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 91509235
4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131104221
2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
CID 170825381
4-[(1R)-1-amino-2,2-dimethylpropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131472336
5-(hydroxymethyl)-4-(1-hydroxynonadecyl)-2-methylpyridin-3-ol
CID 175117629
4-[(1R)-1-amino-3-hydroxypropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171207938
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171242306
4-[(1R)-1-aminoprop-2-enyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171207895
5-(hydroxymethyl)-4-[hydroxy(phenoxy)methyl]-2-methylpyridin-3-ol;hydrochloride
CID 175105023
4-[(1S)-1-amino-3-fluoropropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171227493

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 130284147) is 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(C(O)SO)c1O.
What is the InChIKey of 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is GBPBXIIHIFYPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-4-7(11)6(8(12)14-13)5(3-10)2-9-4/h2,8,10-13H,3H2,1H3.
What are the key properties of 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 217.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 130284147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).