[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate

C8H15NO7S — CID 59011015

IUPAC[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)NC1COC(COS(=O)(=O)O)C[C@@H]1O
InChIInChI=1S/C8H15NO7S/c1-5(10)9-7-4-15-6(2-8(7)11)3-16-17(12,13)14/h6-8,11H,2-4H2,1H3,(H,9,10)(H,12,13,14)/t6?,7?,8-/m0/s1
InChIKeyVRUWVAKQRFFPAM-RRQHEKLDSA-N
MW269.27 g/mol
LogP-1.54
Rot. Bonds4

About [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate

[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 59011015) has the molecular formula C8H15NO7S and a molecular weight of 269.27 g/mol. Its IUPAC name is [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID59011015
Molecular FormulaC8H15NO7S
Molecular Weight269.27 g/mol
Exact Mass269.06
IUPAC Name[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)NC1COC(COS(=O)(=O)O)C[C@@H]1O
InChIInChI=1S/C8H15NO7S/c1-5(10)9-7-4-15-6(2-8(7)11)3-16-17(12,13)14/h6-8,11H,2-4H2,1H3,(H,9,10)(H,12,13,14)/t6?,7?,8-/m0/s1
InChIKeyVRUWVAKQRFFPAM-RRQHEKLDSA-N
XLogP-1.54
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
CID 58720535
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
ethane;bis(N-[4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);methoxyethane;methoxymethane
CID 157191090
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 87102883
N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 55300518
N-[(3R,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 124600665
tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate
CID 170391498
(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 59248842
[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 89349354
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate
CID 160595342

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate (CID 59011015) is [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC1COC(COS(=O)(=O)O)C[C@@H]1O.
What is the InChIKey of [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is VRUWVAKQRFFPAM-RRQHEKLDSA-N. The full InChI is InChI=1S/C8H15NO7S/c1-5(10)9-7-4-15-6(2-8(7)11)3-16-17(12,13)14/h6-8,11H,2-4H2,1H3,(H,9,10)(H,12,13,14)/t6?,7?,8-/m0/s1.
What are the key properties of [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 269.27 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 59011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).