(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol

C18H36N2O14S — CID 118356528

IUPAC(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
SMILESN[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.OC[C@H]1OC(S)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H24N2O9.C6H12O5S/c13-5-9(19)7(17)3(1-15)21-11(5)23-12-6(14)10(20)8(18)4(2-16)22-12;7-1-2-3(8)4(9)5(10)6(12)11-2/h3-12,15-20H,1-2,13-14H2;2-10,12H,1H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+;2-,3+,4+,5-,6?/m11/s1
InChIKeyQXVKZESOXOQANL-DUXVAXIASA-N
MW536.55 g/mol
LogP-7.75
Rot. Bonds5

About (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol

(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol (PubChem CID 118356528) has the molecular formula C18H36N2O14S and a molecular weight of 536.55 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
PubChem CID118356528
Molecular FormulaC18H36N2O14S
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Name(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
SMILESN[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.OC[C@H]1OC(S)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H24N2O9.C6H12O5S/c13-5-9(19)7(17)3(1-15)21-11(5)23-12-6(14)10(20)8(18)4(2-16)22-12;7-1-2-3(8)4(9)5(10)6(12)11-2/h3-12,15-20H,1-2,13-14H2;2-10,12H,1H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+;2-,3+,4+,5-,6?/m11/s1
InChIKeyQXVKZESOXOQANL-DUXVAXIASA-N
XLogP-7.75
TPSA291.26 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 5-7.75
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67874943
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614
(2R,3S,4R,5R)-5-amino-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 130967285
alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)
CID 131882251
gold;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 88799890
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139589110
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol (CID 118356528) is (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol is N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.OC[C@H]1OC(S)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol?
The InChIKey is QXVKZESOXOQANL-DUXVAXIASA-N. The full InChI is InChI=1S/C12H24N2O9.C6H12O5S/c13-5-9(19)7(17)3(1-15)21-11(5)23-12-6(14)10(20)8(18)4(2-16)22-12;7-1-2-3(8)4(9)5(10)6(12)11-2/h3-12,15-20H,1-2,13-14H2;2-10,12H,1H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+;2-,3+,4+,5-,6?/m11/s1.
What are the key properties of (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol has a molecular weight of 536.55 g/mol, XLogP of -7.75, 5 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 118356528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).