(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H27NO5S — CID 22812662

IUPAC(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H27NO5S/c14-6-4-2-1-3-5-7-20-13-12(18)11(17)10(16)9(8-15)19-13/h9-13,15-18H,1-8,14H2/t9-,10-,11+,12+,13+/m1/s1
InChIKeyKDCNCXWETFPGGA-BNDIWNMDSA-N
MW309.43 g/mol
LogP-0.57
Rot. Bonds9

About (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22812662) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID22812662
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H27NO5S/c14-6-4-2-1-3-5-7-20-13-12(18)11(17)10(16)9(8-15)19-13/h9-13,15-18H,1-8,14H2/t9-,10-,11+,12+,13+/m1/s1
InChIKeyKDCNCXWETFPGGA-BNDIWNMDSA-N
XLogP-0.57
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3S,4S,5S,6R)-2-(6-aminohexylsulfanyl)-6-(methoxymethyl)oxane-3,4,5-triol
CID 90672939
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
CID 101204867
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90672917
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70796435

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22812662) is (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KDCNCXWETFPGGA-BNDIWNMDSA-N. The full InChI is InChI=1S/C13H27NO5S/c14-6-4-2-1-3-5-7-20-13-12(18)11(17)10(16)9(8-15)19-13/h9-13,15-18H,1-8,14H2/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 309.43 g/mol, XLogP of -0.57, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22812662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).