3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione

C11H15NO4S — CID 58776098

IUPAC3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
SMILESCc1c(O)c(=S)ccn1[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C11H15NO4S/c1-6-11(15)9(17)2-3-12(6)10-4-7(14)8(5-13)16-10/h2-3,7-8,10,13-15H,4-5H2,1H3/t7?,8-,10-/m1/s1
InChIKeyXOCVMTVGPQRZKS-JDOFKEMOSA-N
MW257.31 g/mol
LogP0.87
Rot. Bonds2

About 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione

3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione (PubChem CID 58776098) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione.

Molecular Properties

Compound Name3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
PubChem CID58776098
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
SMILESCc1c(O)c(=S)ccn1[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C11H15NO4S/c1-6-11(15)9(17)2-3-12(6)10-4-7(14)8(5-13)16-10/h2-3,7-8,10,13-15H,4-5H2,1H3/t7?,8-,10-/m1/s1
InChIKeyXOCVMTVGPQRZKS-JDOFKEMOSA-N
XLogP0.87
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one
CID 102088718
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
CID 22875283
2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione
CID 164880819
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylthieno[2,3-c]pyridine-7-thione
CID 146330294
3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 91560968
[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 101254816
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
5-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[5,4-c]pyridine-4-thione
CID 156737100
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
CID 171137854
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
ethane;5-(4-ethyl-5-methylimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176926407

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione?
The IUPAC name of 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione (CID 58776098) is 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione.
What is the SMILES notation for 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione?
The canonical SMILES for 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione is Cc1c(O)c(=S)ccn1[C@H]1CC(O)[C@@H](CO)O1.
What is the InChIKey of 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione?
The InChIKey is XOCVMTVGPQRZKS-JDOFKEMOSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-6-11(15)9(17)2-3-12(6)10-4-7(14)8(5-13)16-10/h2-3,7-8,10,13-15H,4-5H2,1H3/t7?,8-,10-/m1/s1.
What are the key properties of 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione?
3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione has a molecular weight of 257.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione is sourced from PubChem (CID 58776098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).