[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate

C14H19NO9S — CID 11718152

IUPAC[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
SMILESCC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C14H19NO9S/c1-8(17)15-11-12(18)13(24-25(19,20)21)10(7-16)23-14(11)22-9-5-3-2-4-6-9/h2-6,10-14,16,18H,7H2,1H3,(H,15,17)(H,19,20,21)/t10-,11-,12-,13+,14+/m1/s1
InChIKeyPQEKRLIMCKOUDG-POQQGIQPSA-N
MW377.37 g/mol
LogP-1.16
Rot. Bonds6

About [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate

[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate (PubChem CID 11718152) has the molecular formula C14H19NO9S and a molecular weight of 377.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
PubChem CID11718152
Molecular FormulaC14H19NO9S
Molecular Weight377.37 g/mol
Exact Mass377.08
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
SMILESCC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C14H19NO9S/c1-8(17)15-11-12(18)13(24-25(19,20)21)10(7-16)23-14(11)22-9-5-3-2-4-6-9/h2-6,10-14,16,18H,7H2,1H3,(H,15,17)(H,19,20,21)/t10-,11-,12-,13+,14+/m1/s1
InChIKeyPQEKRLIMCKOUDG-POQQGIQPSA-N
XLogP-1.16
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
CID 58658706
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 11596346
[(2R,3R,4R,5R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 102177029
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
[(2R,3R,4R,5R,6S)-5-acetamido-6-[4-[3-[5-benzamidopentyl(hexanoyl)amino]propanoylamino]phenoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 122602619
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693
N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 118040289

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate (CID 11718152) is [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate is CC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate?
The InChIKey is PQEKRLIMCKOUDG-POQQGIQPSA-N. The full InChI is InChI=1S/C14H19NO9S/c1-8(17)15-11-12(18)13(24-25(19,20)21)10(7-16)23-14(11)22-9-5-3-2-4-6-9/h2-6,10-14,16,18H,7H2,1H3,(H,15,17)(H,19,20,21)/t10-,11-,12-,13+,14+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate?
[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate has a molecular weight of 377.37 g/mol, XLogP of -1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 11718152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).