[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate

C11H19NO9S2 — CID 75988647

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate
SMILESC=C(C)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H19NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h6,8-11,13-16H,1,3-4H2,2H3,(H,17,18,19)
InChIKeyILUBRPXEPXJTNF-UHFFFAOYSA-N
MW373.41 g/mol
LogP-1.38
Rot. Bonds6

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate (PubChem CID 75988647) has the molecular formula C11H19NO9S2 and a molecular weight of 373.41 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate
PubChem CID75988647
Molecular FormulaC11H19NO9S2
Molecular Weight373.41 g/mol
Exact Mass373.05
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate
SMILESC=C(C)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H19NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h6,8-11,13-16H,1,3-4H2,2H3,(H,17,18,19)
InChIKeyILUBRPXEPXJTNF-UHFFFAOYSA-N
XLogP-1.38
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-methyl-N-sulfooxybut-3-enimidothioate
CID 53244581
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate
CID 20843370
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
CID 154496672
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate
CID 163039800
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
CID 163124622
methyl (5Z)-5-sulfooxyimino-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentanoate
CID 172916732
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyheptanimidothioate
CID 162825040
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methyl-N-sulfooxyhexanimidothioate
CID 163084735
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
CID 656545
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 656557
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[(R)-methylsulfinyl]-N-sulfooxypentanimidothioate
CID 125125753
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate (CID 75988647) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate is C=C(C)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate?
The InChIKey is ILUBRPXEPXJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h6,8-11,13-16H,1,3-4H2,2H3,(H,17,18,19).
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate has a molecular weight of 373.41 g/mol, XLogP of -1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate is sourced from PubChem (CID 75988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).