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]-2-phenylacetate

C21H29NaO12S — CID 90664102

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]-2-phenylacetate
SMILESCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C(=O)[O-])c3ccccc3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C21H30O12S.Na/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9;/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29);/q;+1/p-1/t10-,11-,12-,13-,14+,15-,16-,17+,18?,20+,21-;/m0./s1
InChIKeyNPFKSYVCPXULRY-KGSGJAPQSA-M
MW528.51 g/mol
LogP-6.51
Rot. Bonds9

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]-2-phenylacetate

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]-2-phenylacetate (PubChem CID 90664102) has the molecular formula C21H29NaO12S and a molecular weight of 528.51 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]-2-phenylacetate.

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]-2-phenylacetate
PubChem CID90664102
Molecular FormulaC21H29NaO12S
Molecular Weight528.51 g/mol
Exact Mass528.13
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]-2-phenylacetate
SMILESCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C(=O)[O-])c3ccccc3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C21H30O12S.Na/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9;/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29);/q;+1/p-1/t10-,11-,12-,13-,14+,15-,16-,17+,18?,20+,21-;/m0./s1
InChIKeyNPFKSYVCPXULRY-KGSGJAPQSA-M
XLogP-6.51
TPSA198.43 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 5-6.51
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]-2-phenylacetate with MolForge

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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]-2-phenylacetate?
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]-2-phenylacetate (CID 90664102) 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]-2-phenylacetate.
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]-2-phenylacetate?
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]-2-phenylacetate is CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CSC(C(=O)[O-])c3ccccc3)[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]-2-phenylacetate?
The InChIKey is NPFKSYVCPXULRY-KGSGJAPQSA-M. The full InChI is InChI=1S/C21H30O12S.Na/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9;/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29);/q;+1/p-1/t10-,11-,12-,13-,14+,15-,16-,17+,18?,20+,21-;/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]-2-phenylacetate?
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]-2-phenylacetate has a molecular weight of 528.51 g/mol, XLogP of -6.51, 9 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]-2-phenylacetate is sourced from PubChem (CID 90664102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).