(2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol

C10H21NO5S2 — CID 162898599

IUPAC(2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@@H]1O[C@H](O)[C@@H](N(CCS)CCS)[C@H](O)[C@H]1O
InChIInChI=1S/C10H21NO5S2/c12-5-6-8(13)9(14)7(10(15)16-6)11(1-3-17)2-4-18/h6-10,12-15,17-18H,1-5H2/t6-,7-,8-,9-,10-/m0/s1
InChIKeyNZLCOSKQDKWCNA-WYCDGMCDSA-N
MW299.41 g/mol
LogP-2.05
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol

(2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 162898599) has the molecular formula C10H21NO5S2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID162898599
Molecular FormulaC10H21NO5S2
Molecular Weight299.41 g/mol
Exact Mass299.09
IUPAC Name(2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@@H]1O[C@H](O)[C@@H](N(CCS)CCS)[C@H](O)[C@H]1O
InChIInChI=1S/C10H21NO5S2/c12-5-6-8(13)9(14)7(10(15)16-6)11(1-3-17)2-4-18/h6-10,12-15,17-18H,1-5H2/t6-,7-,8-,9-,10-/m0/s1
InChIKeyNZLCOSKQDKWCNA-WYCDGMCDSA-N
XLogP-2.05
TPSA93.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-3-(diethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 124748068
(2S,3R,4S,5S,6S)-3-(diethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 51870558
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
bismuthane;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 173193774

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 162898599) is (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol is OC[C@@H]1O[C@H](O)[C@@H](N(CCS)CCS)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is NZLCOSKQDKWCNA-WYCDGMCDSA-N. The full InChI is InChI=1S/C10H21NO5S2/c12-5-6-8(13)9(14)7(10(15)16-6)11(1-3-17)2-4-18/h6-10,12-15,17-18H,1-5H2/t6-,7-,8-,9-,10-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 299.41 g/mol, XLogP of -2.05, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3-[bis(2-sulfanylethyl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 162898599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).