5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid

C17H24N2O7S3 — CID 25032469

IUPAC5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
InChIInChI=1S/C16H20N2O4S2.CH4O3S/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;1-5(2,3)4/h3-4,19-22H,5-8H2,1-2H3;1H3,(H,2,3,4)
InChIKeySLNTWOYRMOQJBH-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.07
Rot. Bonds7

About 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid

5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid (PubChem CID 25032469) has the molecular formula C17H24N2O7S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid.

Molecular Properties

Compound Name5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid
PubChem CID25032469
Molecular FormulaC17H24N2O7S3
Molecular Weight464.59 g/mol
Exact Mass464.07
IUPAC Name5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
InChIInChI=1S/C16H20N2O4S2.CH4O3S/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;1-5(2,3)4/h3-4,19-22H,5-8H2,1-2H3;1H3,(H,2,3,4)
InChIKeySLNTWOYRMOQJBH-UHFFFAOYSA-N
XLogP2.07
TPSA161.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Pyritinol
CID 14190
Pyrithioxin dihydrochloride
CID 82325
Pyritinol Hydrochloride
CID 12309456
5-(Hydroxymethyl)-2-methyl-4-(sulfanylmethyl)pyridin-3-ol hydrochloride
CID 200230
3-Pyridinol, 5,5'-(dithiodimethylene)bis(4-methoxymethyl-2-methyl-, dihydrochloride
CID 3060855
Pyridoxine 5-thioacetate
CID 30855
5-Hydroxy-4-(mercaptomethyl)-6-methyl-3-pyridinemethanol
CID 83834
4',5'-Dithiopyridoxine
CID 96027
5-Mercaptopyridoxine hydrochloride
CID 200184
5-Thiopyridoxine
CID 200354
3-Pyridinol, 4,5-di(mercaptomethyl)-2-methyl-, hydrochloride
CID 202802
4-Pyridinemethanol, 3-hydroxy-2-methyl-5-(methylthiomethyl)-, hydrochloride
CID 211974

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid?
The IUPAC name of 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid (CID 25032469) is 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid.
What is the SMILES notation for 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid?
The canonical SMILES for 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid is CS(=O)(=O)O.Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O.
What is the InChIKey of 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid?
The InChIKey is SLNTWOYRMOQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2.CH4O3S/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;1-5(2,3)4/h3-4,19-22H,5-8H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid?
5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid has a molecular weight of 464.59 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid is sourced from PubChem (CID 25032469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).