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]butanoate

C17H29NaO12S — CID 90664043

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]butanoate
SMILESCCC(SC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OC)O[C@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-].[Na+]
InChIInChI=1S/C17H30O12S.Na/c1-3-8(15(24)25)30-5-7-9(19)10(20)12(22)17(28-7)29-14-6(4-18)27-16(26-2)13(23)11(14)21;/h6-14,16-23H,3-5H2,1-2H3,(H,24,25);/q;+1/p-1/t6-,7-,8?,9-,10-,11+,12-,13-,14+,16+,17-;/m0./s1
InChIKeySDCMZALLIASHKB-LDXYOQADSA-M
MW480.46 g/mol
LogP-7.47
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]butanoate

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]butanoate (PubChem CID 90664043) has the molecular formula C17H29NaO12S and a molecular weight of 480.46 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]butanoate.

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]butanoate
PubChem CID90664043
Molecular FormulaC17H29NaO12S
Molecular Weight480.46 g/mol
Exact Mass480.13
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]butanoate
SMILESCCC(SC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OC)O[C@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-].[Na+]
InChIInChI=1S/C17H30O12S.Na/c1-3-8(15(24)25)30-5-7-9(19)10(20)12(22)17(28-7)29-14-6(4-18)27-16(26-2)13(23)11(14)21;/h6-14,16-23H,3-5H2,1-2H3,(H,24,25);/q;+1/p-1/t6-,7-,8?,9-,10-,11+,12-,13-,14+,16+,17-;/m0./s1
InChIKeySDCMZALLIASHKB-LDXYOQADSA-M
XLogP-7.47
TPSA198.43 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.46
LogP ≤ 5-7.47
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]butanoate 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]butanoate?
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]butanoate (CID 90664043) 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]butanoate.
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]butanoate?
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]butanoate is CCC(SC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OC)O[C@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-].[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]butanoate?
The InChIKey is SDCMZALLIASHKB-LDXYOQADSA-M. The full InChI is InChI=1S/C17H30O12S.Na/c1-3-8(15(24)25)30-5-7-9(19)10(20)12(22)17(28-7)29-14-6(4-18)27-16(26-2)13(23)11(14)21;/h6-14,16-23H,3-5H2,1-2H3,(H,24,25);/q;+1/p-1/t6-,7-,8?,9-,10-,11+,12-,13-,14+,16+,17-;/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]butanoate?
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]butanoate has a molecular weight of 480.46 g/mol, XLogP of -7.47, 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]butanoate is sourced from PubChem (CID 90664043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).