[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C7H15NO10S2 — CID 89349354

IUPAC[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESCO[C@H]1OC(COS(=O)(=O)O)CC(O)C1NS(=O)(=O)O
InChIInChI=1S/C7H15NO10S2/c1-16-7-6(8-19(10,11)12)5(9)2-4(18-7)3-17-20(13,14)15/h4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15)/t4?,5?,6?,7-/m0/s1
InChIKeyRMWNHPBGTWHAFB-XSNFGBRTSA-N
MW337.33 g/mol
LogP-2.31
Rot. Bonds6

About [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 89349354) has the molecular formula C7H15NO10S2 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
PubChem CID89349354
Molecular FormulaC7H15NO10S2
Molecular Weight337.33 g/mol
Exact Mass337.01
IUPAC Name[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESCO[C@H]1OC(COS(=O)(=O)O)CC(O)C1NS(=O)(=O)O
InChIInChI=1S/C7H15NO10S2/c1-16-7-6(8-19(10,11)12)5(9)2-4(18-7)3-17-20(13,14)15/h4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15)/t4?,5?,6?,7-/m0/s1
InChIKeyRMWNHPBGTWHAFB-XSNFGBRTSA-N
XLogP-2.31
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-2.31
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

[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 91258011
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59093023
(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 59248842
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513
(2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 100942139
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015
[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 158478801
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 90741927
[(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate
CID 122626556

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The IUPAC name of [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 89349354) is [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.
What is the SMILES notation for [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The canonical SMILES for [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is CO[C@H]1OC(COS(=O)(=O)O)CC(O)C1NS(=O)(=O)O.
What is the InChIKey of [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The InChIKey is RMWNHPBGTWHAFB-XSNFGBRTSA-N. The full InChI is InChI=1S/C7H15NO10S2/c1-16-7-6(8-19(10,11)12)5(9)2-4(18-7)3-17-20(13,14)15/h4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15)/t4?,5?,6?,7-/m0/s1.
What are the key properties of [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 337.33 g/mol, XLogP of -2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 89349354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).