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CID 23664109

PubChem CID
23664109
Structure
CID 23664109_small.png
Molecular Formula
Status
Non-live
Molecular Weight
555.9 g/mol
Dates
  • Create:
    2008-02-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23664109.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(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;chloride

2.1.2 InChI

InChI=1S/C12H22O11.C6H9N3O2.ClH.Na/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;7-5(6(10)11)1-4-2-8-3-9-4;;/h4-11,13-20H,1-3H2;2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;/q;;;+1/p-1/t4-,5-,6-,7-,8+,9-,10+,11-,12+;5-;;/m10../s1

2.1.3 InChIKey

SJYCFMHOCHMYCR-HCOTWVBCSA-M

2.1.4 SMILES

C1=C(NC=N1)C[C@@H](C(=O)O)N.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.[Na+].[Cl-]

2.2 Molecular Formula

C18H31ClN3NaO13

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
555.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
11
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
555.1443100 g/mol
Property Name
Monoisotopic Mass
Property Value
555.1443100 g/mol
Property Name
Topological Polar Surface Area
Property Value
282 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
548
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
10
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS