[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate

C11H21NO9S3 — CID 656545

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
SMILESCSCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1
InChIKeyZCZCVJVUJGULMO-ZHVGPZTNSA-N
MW407.49 g/mol
LogP-1.20
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate (PubChem CID 656545) has the molecular formula C11H21NO9S3 and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
PubChem CID656545
Molecular FormulaC11H21NO9S3
Molecular Weight407.49 g/mol
Exact Mass407.04
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
SMILESCSCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1
InChIKeyZCZCVJVUJGULMO-ZHVGPZTNSA-N
XLogP-1.20
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfanyl-N-sulfooxyheptanimidothioate
CID 101476239
[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,4R)-4-hydroxy-7-methylsulfanyl-N-sulfooxyheptanimidothioate
CID 172930726
[(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
CID 6122932
[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] (1Z)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate
CID 20843370
methyl (5Z)-5-sulfooxyimino-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentanoate
CID 172916732
[(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
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfinyl-N-sulfooxyheptanimidothioate
CID 157010192
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate
CID 163193142

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate (CID 656545) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate is CSCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate?
The InChIKey is ZCZCVJVUJGULMO-ZHVGPZTNSA-N. The full InChI is InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate has a molecular weight of 407.49 g/mol, XLogP of -1.20, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate is sourced from PubChem (CID 656545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).