[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate

C17H22N2O10S — CID 72547515

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESC=CC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C17H22N2O10S/c1-3-13(21)19-10-4-6-11(7-5-10)28-17-14(18-9(2)20)16(23)15(22)12(29-17)8-27-30(24,25)26/h3-7,12,14-17,22-23H,1,8H2,2H3,(H,18,20)(H,19,21)(H,24,25,26)/t12-,14-,15-,16-,17-/m1/s1
InChIKeyPGLCZSVEMIGDQW-LMHBHQSJSA-N
MW446.43 g/mol
LogP-1.04
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 72547515) has the molecular formula C17H22N2O10S and a molecular weight of 446.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate
PubChem CID72547515
Molecular FormulaC17H22N2O10S
Molecular Weight446.43 g/mol
Exact Mass446.10
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESC=CC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C17H22N2O10S/c1-3-13(21)19-10-4-6-11(7-5-10)28-17-14(18-9(2)20)16(23)15(22)12(29-17)8-27-30(24,25)26/h3-7,12,14-17,22-23H,1,8H2,2H3,(H,18,20)(H,19,21)(H,24,25,26)/t12-,14-,15-,16-,17-/m1/s1
InChIKeyPGLCZSVEMIGDQW-LMHBHQSJSA-N
XLogP-1.04
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(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,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid
CID 139301343
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152595
[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate
CID 3356504
potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 50909627
sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 102379892
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 11238652

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate (CID 72547515) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate is C=CC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is PGLCZSVEMIGDQW-LMHBHQSJSA-N. The full InChI is InChI=1S/C17H22N2O10S/c1-3-13(21)19-10-4-6-11(7-5-10)28-17-14(18-9(2)20)16(23)15(22)12(29-17)8-27-30(24,25)26/h3-7,12,14-17,22-23H,1,8H2,2H3,(H,18,20)(H,19,21)(H,24,25,26)/t12-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 446.43 g/mol, XLogP of -1.04, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 72547515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).