(2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C11H23NO6S — CID 91347101

IUPAC(2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23NO6S/c12-2-5-19-4-1-3-17-11-10(16)9(15)8(14)7(6-13)18-11/h7-11,13-16H,1-6,12H2/t7-,8-,9+,10-,11+/m1/s1
InChIKeyQSGFPODTCVTKAH-NZFPMDFQSA-N
MW297.37 g/mol
LogP-2.12
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91347101) has the molecular formula C11H23NO6S and a molecular weight of 297.37 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID91347101
Molecular FormulaC11H23NO6S
Molecular Weight297.37 g/mol
Exact Mass297.12
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23NO6S/c12-2-5-19-4-1-3-17-11-10(16)9(15)8(14)7(6-13)18-11/h7-11,13-16H,1-6,12H2/t7-,8-,9+,10-,11+/m1/s1
InChIKeyQSGFPODTCVTKAH-NZFPMDFQSA-N
XLogP-2.12
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91347101) is (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is NCCSCCCO[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)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QSGFPODTCVTKAH-NZFPMDFQSA-N. The full InChI is InChI=1S/C11H23NO6S/c12-2-5-19-4-1-3-17-11-10(16)9(15)8(14)7(6-13)18-11/h7-11,13-16H,1-6,12H2/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 297.37 g/mol, XLogP of -2.12, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91347101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).