sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate

C16H27NaO12S — CID 90664104

IUPACsodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate
SMILESCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C16H28O12S.Na/c1-5(14(23)24)29-4-7-8(18)9(19)11(21)16(27-7)28-13-6(3-17)26-15(25-2)12(22)10(13)20;/h5-13,15-22H,3-4H2,1-2H3,(H,23,24);/q;+1/p-1/t5?,6-,7-,8-,9-,10+,11-,12-,13+,15+,16-;/m0./s1
InChIKeySFXIDPMGWFKROK-MOSNWZODSA-M
MW466.44 g/mol
LogP-7.86
Rot. Bonds8

About sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate

sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate (PubChem CID 90664104) has the molecular formula C16H27NaO12S and a molecular weight of 466.44 g/mol. Its IUPAC name is sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namesodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate
PubChem CID90664104
Molecular FormulaC16H27NaO12S
Molecular Weight466.44 g/mol
Exact Mass466.11
IUPAC Namesodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate
SMILESCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C16H28O12S.Na/c1-5(14(23)24)29-4-7-8(18)9(19)11(21)16(27-7)28-13-6(3-17)26-15(25-2)12(22)10(13)20;/h5-13,15-22H,3-4H2,1-2H3,(H,23,24);/q;+1/p-1/t5?,6-,7-,8-,9-,10+,11-,12-,13+,15+,16-;/m0./s1
InChIKeySFXIDPMGWFKROK-MOSNWZODSA-M
XLogP-7.86
TPSA198.43 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.44
LogP ≤ 5-7.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
Octyl 4-O-Beta-D-Allopyranosyl-1-Thio-Beta-D-Altropyranoside
CID 86290234
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288481
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 5288723
5-thio-Ido(b1-3)[Ido(b1-6)]b-Ido1Me
CID 71720257
(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol
CID 118724531
Decyl-beta-D-1-thiomaltopyranoside
CID 10345813
Undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
CID 11504459
Thiokojibiose octaacetate
CID 455949
2-(Hydroxymethyl)-6-[(3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-3,4,5-triol
CID 455951
[3,4,5-Triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 471875
2-((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492466

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate?
The IUPAC name of sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate (CID 90664104) is sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate is CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate?
The InChIKey is SFXIDPMGWFKROK-MOSNWZODSA-M. The full InChI is InChI=1S/C16H28O12S.Na/c1-5(14(23)24)29-4-7-8(18)9(19)11(21)16(27-7)28-13-6(3-17)26-15(25-2)12(22)10(13)20;/h5-13,15-22H,3-4H2,1-2H3,(H,23,24);/q;+1/p-1/t5?,6-,7-,8-,9-,10+,11-,12-,13+,15+,16-;/m0./s1.
What are the key properties of sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate?
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate has a molecular weight of 466.44 g/mol, XLogP of -7.86, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 90664104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).