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CID 46182347

PubChem CID
46182347
Structure
CID 46182347_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
493.29 g/mol
Dates
  • Create:
    2010-07-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46182347.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)(113C)methyl-(oxo(113C)methyl)amino](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl]amino](1,2,3,4,5-13C5)pentanedioic acid

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)/t11?,13-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1

2.1.3 InChIKey

AUFGTPPARQZWDO-YMRLLRLKSA-N

2.1.4 SMILES

[13CH2]1[13CH](N[13C]2=[13C](N1)N[13C](=N[13C]2=O)N)[13CH2]N([13CH]=O)[13C]3=[13CH][13CH]=[13C]([13CH]=[13CH]3)[13C](=O)N[13C@@H]([13CH2][13CH2][13C](=O)O)[13C](=O)O

2.2 Molecular Formula

C20H23N7O7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.29 g/mol
Property Name
XLogP3-AA
Property Value
-1.2
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
493.23299281 g/mol
Property Name
Monoisotopic Mass
Property Value
493.23299281 g/mol
Property Name
Topological Polar Surface Area
Property Value
216 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
911
Property Name
Isotope Atom Count
Property Value
20
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