[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid

C12H23NO9S3 — CID 162869969

IUPAC[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
SMILESCS(=O)CCCCC(=NS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H23NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)
InChIKeyRUQCCAGSFPUGSZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP-1.73
Rot. Bonds8

About [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid

[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid (PubChem CID 162869969) has the molecular formula C12H23NO9S3 and a molecular weight of 421.52 g/mol. Its IUPAC name is [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid.

Molecular Properties

Compound Name[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
PubChem CID162869969
Molecular FormulaC12H23NO9S3
Molecular Weight421.52 g/mol
Exact Mass421.05
IUPAC Name[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
SMILESCS(=O)CCCCC(=NS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H23NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)
InChIKeyRUQCCAGSFPUGSZ-UHFFFAOYSA-N
XLogP-1.73
TPSA173.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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': '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] 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
[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
CID 162866116
[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]sulfamic acid
CID 139031154
[[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate
CID 656542
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 154572763
[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate
CID 154572764
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid
CID 163178789
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
CID 163124622
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyheptanimidothioate
CID 162825040

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid?
The IUPAC name of [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid (CID 162869969) is [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid.
What is the SMILES notation for [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid?
The canonical SMILES for [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid is CS(=O)CCCCC(=NS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid?
The InChIKey is RUQCCAGSFPUGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21).
What are the key properties of [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid?
[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid has a molecular weight of 421.52 g/mol, XLogP of -1.73, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid is sourced from PubChem (CID 162869969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).