disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride

C6H15Cl2NNa2O9S — CID 174851399

IUPACdisodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride
SMILESN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.[Cl-].[Cl-].[Na+].[Na+]
InChIInChI=1S/C6H13NO5.2ClH.2Na.H2O4S/c7-3-5(10)4(9)2(1-8)12-6(3)11;;;;;1-5(2,3)4/h2-6,8-11H,1,7H2;2*1H;;;(H2,1,2,3,4)/q;;;2*+1;/p-2/t2-,3-,4-,5-,6?;;;;;/m1...../s1
InChIKeyMAHBVMVFEUIMHY-WOPUXRNVSA-L
MW394.14 g/mol
LogP-15.89
Rot. Bonds1

About disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride

disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride (PubChem CID 174851399) has the molecular formula C6H15Cl2NNa2O9S and a molecular weight of 394.14 g/mol. Its IUPAC name is disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride.

Molecular Properties

Compound Namedisodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride
PubChem CID174851399
Molecular FormulaC6H15Cl2NNa2O9S
Molecular Weight394.14 g/mol
Exact Mass392.96
IUPAC Namedisodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride
SMILESN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.[Cl-].[Cl-].[Na+].[Na+]
InChIInChI=1S/C6H13NO5.2ClH.2Na.H2O4S/c7-3-5(10)4(9)2(1-8)12-6(3)11;;;;;1-5(2,3)4/h2-6,8-11H,1,7H2;2*1H;;;(H2,1,2,3,4)/q;;;2*+1;/p-2/t2-,3-,4-,5-,6?;;;;;/m1...../s1
InChIKeyMAHBVMVFEUIMHY-WOPUXRNVSA-L
XLogP-15.89
TPSA190.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.14
LogP ≤ 5-15.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrogen sulfate
CID 25020353
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfane
CID 174539806
(2S,3R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrochloride
CID 159661735
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrofluoride
CID 139962183
actinium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58582833
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672
(2R,3S,4S,5R)-3-amino-5-(hydroxymethyl)oxolane-2,4-diol
CID 55288704

Frequently Asked Questions

What is the IUPAC name of disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride?
The IUPAC name of disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride (CID 174851399) is disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride.
What is the SMILES notation for disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride?
The canonical SMILES for disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride is N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.[Cl-].[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride?
The InChIKey is MAHBVMVFEUIMHY-WOPUXRNVSA-L. The full InChI is InChI=1S/C6H13NO5.2ClH.2Na.H2O4S/c7-3-5(10)4(9)2(1-8)12-6(3)11;;;;;1-5(2,3)4/h2-6,8-11H,1,7H2;2*1H;;;(H2,1,2,3,4)/q;;;2*+1;/p-2/t2-,3-,4-,5-,6?;;;;;/m1...../s1.
What are the key properties of disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride?
disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride has a molecular weight of 394.14 g/mol, XLogP of -15.89, 1 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfuric acid;dichloride is sourced from PubChem (CID 174851399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).