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

C16H20N2O4S2 — CID 87718103

IUPAC6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1nc(CSSCc2cc(CO)c(O)c(C)n2)cc(CO)c1O
InChIInChI=1S/C16H20N2O4S2/c1-9-15(21)11(5-19)3-13(17-9)7-23-24-8-14-4-12(6-20)16(22)10(2)18-14/h3-4,19-22H,5-8H2,1-2H3
InChIKeyJYKLAKMTPBTOPQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.57
Rot. Bonds7

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

6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 87718103) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID87718103
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1nc(CSSCc2cc(CO)c(O)c(C)n2)cc(CO)c1O
InChIInChI=1S/C16H20N2O4S2/c1-9-15(21)11(5-19)3-13(17-9)7-23-24-8-14-4-12(6-20)16(22)10(2)18-14/h3-4,19-22H,5-8H2,1-2H3
InChIKeyJYKLAKMTPBTOPQ-UHFFFAOYSA-N
XLogP2.57
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (CID 87718103) is 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1nc(CSSCc2cc(CO)c(O)c(C)n2)cc(CO)c1O.
What is the InChIKey of 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is JYKLAKMTPBTOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-9-15(21)11(5-19)3-13(17-9)7-23-24-8-14-4-12(6-20)16(22)10(2)18-14/h3-4,19-22H,5-8H2,1-2H3.
What are the key properties of 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 368.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 87718103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).