(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol

C12H25NO4S — CID 70264169

IUPAC(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C12H25NO4S/c1-2-3-4-5-6-18-12-9(13)11(16)10(15)8(7-14)17-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyICXZKIOOHJLOOI-IIRVCBMXSA-N
MW279.40 g/mol
LogP0.07
Rot. Bonds7

About (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 70264169) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID70264169
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C12H25NO4S/c1-2-3-4-5-6-18-12-9(13)11(16)10(15)8(7-14)17-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyICXZKIOOHJLOOI-IIRVCBMXSA-N
XLogP0.07
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide
CID 59928998
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
CID 177410363
6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 129151889
(2R,3R,4R,5R)-5-amino-6-ethylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 130874585
(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 71696309
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;dodecan-1-amine
CID 175042893

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol (CID 70264169) is (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol is CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1N.
What is the InChIKey of (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is ICXZKIOOHJLOOI-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-2-3-4-5-6-18-12-9(13)11(16)10(15)8(7-14)17-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 279.40 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 70264169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).