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CID 20831658

PubChem CID
20831658
Structure
CID 20831658_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
471.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20831658.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioate

2.1.2 InChI

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11?,13-/m0/s1

2.1.3 InChIKey

AUFGTPPARQZWDO-YUZLPWPTSA-L

2.1.4 SMILES

C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]

2.2 Molecular Formula

C20H21N7O7-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
471.4 g/mol
Property Name
XLogP3-AA
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
471.15024603 g/mol
Property Name
Monoisotopic Mass
Property Value
471.15024603 g/mol
Property Name
Topological Polar Surface Area
Property Value
221 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
900
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS