5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile

C15H18N2O6S — CID 10831964

IUPAC5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCC(=O)c1cnc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)c1C
InChIInChI=1S/C15H18N2O6S/c1-6-8(3-16)14(17-4-9(6)7(2)19)24-15-13(22)12(21)11(20)10(5-18)23-15/h4,10-13,15,18,20-22H,5H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
InChIKeyOZMSZHIJMGCRKE-VVSAWPALSA-N
MW354.38 g/mol
LogP-0.64
Rot. Bonds4

About 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile

5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 10831964) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
PubChem CID10831964
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCC(=O)c1cnc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)c1C
InChIInChI=1S/C15H18N2O6S/c1-6-8(3-16)14(17-4-9(6)7(2)19)24-15-13(22)12(21)11(20)10(5-18)23-15/h4,10-13,15,18,20-22H,5H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
InChIKeyOZMSZHIJMGCRKE-VVSAWPALSA-N
XLogP-0.64
TPSA143.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile (CID 10831964) is 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile is CC(=O)c1cnc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)c1C.
What is the InChIKey of 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is OZMSZHIJMGCRKE-VVSAWPALSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-6-8(3-16)14(17-4-9(6)7(2)19)24-15-13(22)12(21)11(20)10(5-18)23-15/h4,10-13,15,18,20-22H,5H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1.
What are the key properties of 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile?
5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 354.38 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 10831964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).