N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide

C14H20N2O6S — CID 67648464

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ncccc1CO
InChIInChI=1S/C14H20N2O6S/c1-7(19)16-10-12(21)11(20)9(6-18)22-14(10)23-13-8(5-17)3-2-4-15-13/h2-4,9-12,14,17-18,20-21H,5-6H2,1H3,(H,16,19)/t9-,10-,11-,12-,14+/m1/s1
InChIKeyJBFBPCNLPFVYMP-SKENRDBWSA-N
MW344.39 g/mol
LogP-1.39
Rot. Bonds5

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide (PubChem CID 67648464) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide
PubChem CID67648464
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ncccc1CO
InChIInChI=1S/C14H20N2O6S/c1-7(19)16-10-12(21)11(20)9(6-18)22-14(10)23-13-8(5-17)3-2-4-15-13/h2-4,9-12,14,17-18,20-21H,5-6H2,1H3,(H,16,19)/t9-,10-,11-,12-,14+/m1/s1
InChIKeyJBFBPCNLPFVYMP-SKENRDBWSA-N
XLogP-1.39
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide (CID 67648464) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ncccc1CO.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide?
The InChIKey is JBFBPCNLPFVYMP-SKENRDBWSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-7(19)16-10-12(21)11(20)9(6-18)22-14(10)23-13-8(5-17)3-2-4-15-13/h2-4,9-12,14,17-18,20-21H,5-6H2,1H3,(H,16,19)/t9-,10-,11-,12-,14+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide has a molecular weight of 344.39 g/mol, XLogP of -1.39, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide is sourced from PubChem (CID 67648464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).