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Chitotriose Trihydrochloride

CAT: 0572-TRC-C315028-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C315028-10MGSize:10 mg
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CAS Number
117436-78-9
Synonyms
D-Glucose, O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-2-amino-2-deoxy-, hydrochloride (1:3); D-Glucose, O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-2-amino-2-deoxy-, trihydrochloride (9CI)
Hazard Statement
No Data Available
Smiles
OC[C@@H](O[C@H]([C@@H]([C@H]1O)N)O[C@H]([C@H](O)CO)[C@H](O)[C@@H](N)C=O)[C@H]1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2N)O)O)CO.Cl.Cl.Cl
Molecular Formula
C18H38Cl3N3O13
Molecular Weight
610.86
InChI
InChI=1S/C18H35N3O13.3ClH/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17;;;/h1,5-18,23-30H,2-4,19-21H2;3*1H/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-;;;/m0.../s1
Additionnal Information
IUPAC name: (2R,3R,4S,5R)-2-amino-4-(((2S,3R,4R,5S,6R)-3-amino-5-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,5,6-trihydroxyhexanal trihydrochloride
Shipping Conditions
Room Temperature

Chemical Information

2-Amino-2-deoxy-beta-D-threo-hexopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-threo-hexopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-threo-hexopyranose--hydrogen chloride (1/3)
CAS Number117436-78-9
PubChem CID70702331
IUPAC Name(3S,5S,6S)-5-amino-6-[(3S,5S,6S)-5-amino-6-[(3S,5S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;trihydrochloride
Molecular FormulaC18H38Cl3N3O13
Molecular Weight610.9
Topological Polar Surface Area286
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity652
SMILES
C(C1[C@H](C([C@@H]([C@@H](O1)O[C@@H]2C(O[C@H]([C@H](C2O)N)O[C@@H]3C(O[C@H]([C@H](C3O)N)O)CO)CO)N)O)O)O.Cl.Cl.Cl
InChI
InChI=1S/C18H35N3O13.3ClH/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17;;;/h4-18,22-29H,1-3,19-21H2;3*1H/t4?,5?,6?,7-,8-,9-,10+,11?,12?,13?,14+,15+,16+,17-,18-;;;/m0.../s1
InChIKey
XTVOJWIUUCPOIF-VMCMTGCNSA-N
Chemical Structure
2D Structure
2D structure of 2-Amino-2-deoxy-beta-D-threo-hexopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-threo-hexopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-threo-hexopyranose--hydrogen chloride (1/3)
CAS: 117436-78-9
CID: 70702331
Formula: C18H38Cl3N3O13
MW: 610.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight610.9
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass609.147021
Monoisotopic Mass609.147021
Topological Polar Surface Area286 Ų
Heavy Atom Count37
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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