disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate

C6H10Na2O12S2 — CID 10430079

IUPACdisodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
SMILESO=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H12O12S2.2Na/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15;;/h2-9H,1H2,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/t2-,3-,4+,5+,6-;;/m1../s1
InChIKeyKPXPEWGPVDIZGY-ATVZWOOISA-L
MW384.25 g/mol
LogP-10.24
Rot. Bonds5

About disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate

disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate (PubChem CID 10430079) has the molecular formula C6H10Na2O12S2 and a molecular weight of 384.25 g/mol. Its IUPAC name is disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
PubChem CID10430079
Molecular FormulaC6H10Na2O12S2
Molecular Weight384.25 g/mol
Exact Mass383.94
IUPAC Namedisodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
SMILESO=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H12O12S2.2Na/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15;;/h2-9H,1H2,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/t2-,3-,4+,5+,6-;;/m1../s1
InChIKeyKPXPEWGPVDIZGY-ATVZWOOISA-L
XLogP-10.24
TPSA202.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 5-10.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate
CID 171149395
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 54758567
[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 78382942
[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 163162699
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 69108412
[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
CID 162537270
[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 91857142
[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
CID 11545622

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate?
The IUPAC name of disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate (CID 10430079) is disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate.
What is the SMILES notation for disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate?
The canonical SMILES for disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate is O=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate?
The InChIKey is KPXPEWGPVDIZGY-ATVZWOOISA-L. The full InChI is InChI=1S/C6H12O12S2.2Na/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15;;/h2-9H,1H2,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/t2-,3-,4+,5+,6-;;/m1../s1.
What are the key properties of disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate?
disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate has a molecular weight of 384.25 g/mol, XLogP of -10.24, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate is sourced from PubChem (CID 10430079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).