[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride

C7H16ClNO5S2 — CID 54599532

IUPAC[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride
SMILESCOC1OC(CS)C(N)C1OS(C)(=O)=O.Cl
InChIInChI=1S/C7H15NO5S2.ClH/c1-11-7-6(13-15(2,9)10)5(8)4(3-14)12-7;/h4-7,14H,3,8H2,1-2H3;1H
InChIKeyGOWRITPUMIVZKK-UHFFFAOYSA-N
MW293.79 g/mol
LogP-0.62
Rot. Bonds4

About [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride

[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride (PubChem CID 54599532) has the molecular formula C7H16ClNO5S2 and a molecular weight of 293.79 g/mol. Its IUPAC name is [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride
PubChem CID54599532
Molecular FormulaC7H16ClNO5S2
Molecular Weight293.79 g/mol
Exact Mass293.02
IUPAC Name[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride
SMILESCOC1OC(CS)C(N)C1OS(C)(=O)=O.Cl
InChIInChI=1S/C7H15NO5S2.ClH/c1-11-7-6(13-15(2,9)10)5(8)4(3-14)12-7;/h4-7,14H,3,8H2,1-2H3;1H
InChIKeyGOWRITPUMIVZKK-UHFFFAOYSA-N
XLogP-0.62
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
CID 124915579
(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 130917803
[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl methanesulfonate
CID 101174302
(2R,3S,4R,5R,6S)-3,4,5-tris(chlorosulfonyloxy)-2-methoxy-6-methyloxane
CID 23261854
(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721467
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 91930139
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101153463
[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
CID 98524477
[(3R,4R,5S,6S)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
CID 98524476
(3R,4R,5S,6R)-2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-amine
CID 24804009
[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
CID 98172534
[(1S,2S,3R,4R,5R,6S)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506478

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride?
The IUPAC name of [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride (CID 54599532) is [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride.
What is the SMILES notation for [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride?
The canonical SMILES for [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride is COC1OC(CS)C(N)C1OS(C)(=O)=O.Cl.
What is the InChIKey of [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride?
The InChIKey is GOWRITPUMIVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S2.ClH/c1-11-7-6(13-15(2,9)10)5(8)4(3-14)12-7;/h4-7,14H,3,8H2,1-2H3;1H.
What are the key properties of [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride?
[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride has a molecular weight of 293.79 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride is sourced from PubChem (CID 54599532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).