[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate

C15H21NO9S — CID 132520647

IUPAC[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21NO9S/c1-9(17)16-12-14(19)13(18)11(8-24-26(20,21)22)25-15(12)23-7-10-5-3-2-4-6-10/h2-6,11-15,18-19H,7-8H2,1H3,(H,16,17)(H,20,21,22)/t11-,12-,13-,14+,15-/m1/s1
InChIKeySIHNNFZVEAKYRN-ARILJUKYSA-N
MW391.40 g/mol
LogP-1.03
Rot. Bonds7

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

[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 132520647) has the molecular formula C15H21NO9S and a molecular weight of 391.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID132520647
Molecular FormulaC15H21NO9S
Molecular Weight391.40 g/mol
Exact Mass391.09
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21NO9S/c1-9(17)16-12-14(19)13(18)11(8-24-26(20,21)22)25-15(12)23-7-10-5-3-2-4-6-10/h2-6,11-15,18-19H,7-8H2,1H3,(H,16,17)(H,20,21,22)/t11-,12-,13-,14+,15-/m1/s1
InChIKeySIHNNFZVEAKYRN-ARILJUKYSA-N
XLogP-1.03
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate with MolForge

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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-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate
CID 166449404

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (CID 132520647) is [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is SIHNNFZVEAKYRN-ARILJUKYSA-N. The full InChI is InChI=1S/C15H21NO9S/c1-9(17)16-12-14(19)13(18)11(8-24-26(20,21)22)25-15(12)23-7-10-5-3-2-4-6-10/h2-6,11-15,18-19H,7-8H2,1H3,(H,16,17)(H,20,21,22)/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 391.40 g/mol, XLogP of -1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 132520647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).