[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate

C14H21NO9S2 — CID 163179402

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate
SMILESOCC1OC(SC(Cc2ccccc2)=NOS(O)(O)O)C(O)C(O)C1O
InChIInChI=1S/C14H21NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-22H,6-7H2
InChIKeyYNFUWYIOEFNVFS-UHFFFAOYSA-N
MW411.45 g/mol
LogP0.23
Rot. Bonds6

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate (PubChem CID 163179402) has the molecular formula C14H21NO9S2 and a molecular weight of 411.45 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate
PubChem CID163179402
Molecular FormulaC14H21NO9S2
Molecular Weight411.45 g/mol
Exact Mass411.07
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate
SMILESOCC1OC(SC(Cc2ccccc2)=NOS(O)(O)O)C(O)C(O)C1O
InChIInChI=1S/C14H21NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-22H,6-7H2
InChIKeyYNFUWYIOEFNVFS-UHFFFAOYSA-N
XLogP0.23
TPSA172.43 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500411.45
LogP ≤ 50.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
CID 125039907
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 162875474
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 14252391
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
CID 162994343
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulfooxypropanimidothioate
CID 172983297
[(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
CID 6326026
[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3-methoxyphenyl)-N-sulfooxyethanimidothioate
CID 90291053
potassium [[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
CID 169446316
potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
CID 171329262
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate
CID 102124233
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
CID 124928621
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate
CID 172963044

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate (CID 163179402) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate is OCC1OC(SC(Cc2ccccc2)=NOS(O)(O)O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate?
The InChIKey is YNFUWYIOEFNVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-22H,6-7H2.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate has a molecular weight of 411.45 g/mol, XLogP of 0.23, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate is sourced from PubChem (CID 163179402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).