[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid

C10H19NO8S — CID 24809324

IUPAC[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid
SMILESCO[C@]1(CS(=O)(=O)O)O[C@@H](C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO8S/c1-5-7(11-6(2)12)8(13)9(14)10(18-3,19-5)4-20(15,16)17/h5,7-9,13-14H,4H2,1-3H3,(H,11,12)(H,15,16,17)/t5-,7-,8+,9-,10+/m0/s1
InChIKeyPYJXHCJHKOAKBB-KRGXIBIPSA-N
MW313.33 g/mol
LogP-2.14
Rot. Bonds4

About [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid

[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid (PubChem CID 24809324) has the molecular formula C10H19NO8S and a molecular weight of 313.33 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid
PubChem CID24809324
Molecular FormulaC10H19NO8S
Molecular Weight313.33 g/mol
Exact Mass313.08
IUPAC Name[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid
SMILESCO[C@]1(CS(=O)(=O)O)O[C@@H](C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO8S/c1-5-7(11-6(2)12)8(13)9(14)10(18-3,19-5)4-20(15,16)17/h5,7-9,13-14H,4H2,1-3H3,(H,11,12)(H,15,16,17)/t5-,7-,8+,9-,10+/m0/s1
InChIKeyPYJXHCJHKOAKBB-KRGXIBIPSA-N
XLogP-2.14
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid with MolForge

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Related Compounds

N-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]acetamide
CID 57012935
N-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]acetamide
CID 70005624
N-[(2S,3R,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]acetamide
CID 59828190
N-[(2S,3R,4S,5R,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
CID 56927717
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-6-phosphanyloxan-3-yl]acetamide
CID 141185533
N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70679361
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480
N-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413631
N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413629
(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
CID 123537004

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid (CID 24809324) is [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid is CO[C@]1(CS(=O)(=O)O)O[C@@H](C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid?
The InChIKey is PYJXHCJHKOAKBB-KRGXIBIPSA-N. The full InChI is InChI=1S/C10H19NO8S/c1-5-7(11-6(2)12)8(13)9(14)10(18-3,19-5)4-20(15,16)17/h5,7-9,13-14H,4H2,1-3H3,(H,11,12)(H,15,16,17)/t5-,7-,8+,9-,10+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid?
[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid has a molecular weight of 313.33 g/mol, XLogP of -2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 24809324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).