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CID 67898990

PubChem CID
67898990
Structure
CID 67898990_small.png
Molecular Formula
Status
Non-live
Molecular Weight
843.6 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67898990.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C12H22O11.C10H16N2O8.C4H11NO3.4Na/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;5-4(1-6,2-7)3-8;;;;/h4-11,13-20H,1-3H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);6-8H,1-3,5H2;;;;/q;;;4*+1/p-4/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;/m1....../s1

2.1.3 InChIKey

CLJCLOPUQWVZFF-NVBZBKOESA-J

2.1.4 SMILES

C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.C(C(CO)(CO)N)O.[Na+].[Na+].[Na+].[Na+]

2.2 Molecular Formula

C26H45N3Na4O22

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
843.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
12
Property Name
Hydrogen Bond Acceptor Count
Property Value
25
Property Name
Rotatable Bond Count
Property Value
15
Property Name
Exact Mass
Property Value
843.2085472 g/mol
Property Name
Monoisotopic Mass
Property Value
843.2085472 g/mol
Property Name
Topological Polar Surface Area
Property Value
443 A^2
Property Name
Heavy Atom Count
Property Value
55
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
743
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
7
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS