[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate

C17H19NO9S — CID 5271709

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate
SMILESCC(=O)N[C@H]1[C@H](Oc2cccc3ccccc23)O[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO9S/c1-9(19)18-13-14(20)15(21)17(27-28(22,23)24)26-16(13)25-12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-17,20-21H,1H3,(H,18,19)(H,22,23,24)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyUKAHKHIQNFBNEC-NQNKBUKLSA-N
MW413.40 g/mol
LogP-0.05
Rot. Bonds5

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate (PubChem CID 5271709) has the molecular formula C17H19NO9S and a molecular weight of 413.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate
PubChem CID5271709
Molecular FormulaC17H19NO9S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate
SMILESCC(=O)N[C@H]1[C@H](Oc2cccc3ccccc23)O[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO9S/c1-9(19)18-13-14(20)15(21)17(27-28(22,23)24)26-16(13)25-12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-17,20-21H,1H3,(H,18,19)(H,22,23,24)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyUKAHKHIQNFBNEC-NQNKBUKLSA-N
XLogP-0.05
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate
CID 124744758
[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
CID 11718152
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
[(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
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide
CID 142590145
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate (CID 5271709) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate is CC(=O)N[C@H]1[C@H](Oc2cccc3ccccc23)O[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate?
The InChIKey is UKAHKHIQNFBNEC-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H19NO9S/c1-9(19)18-13-14(20)15(21)17(27-28(22,23)24)26-16(13)25-12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-17,20-21H,1H3,(H,18,19)(H,22,23,24)/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate has a molecular weight of 413.40 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate is sourced from PubChem (CID 5271709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).