An official website of the United States government

CID 3454

PubChem CID
3454
Structure
CID 3454_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
255.23 g/mol
Dates
  • Create:
    2005-03-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 3454.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one

2.1.2 InChI

InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

2.1.3 InChIKey

IRSCQMHQWWYFCW-UHFFFAOYSA-N

2.1.4 SMILES

C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N

2.2 Molecular Formula

C9H13N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
255.23 g/mol
Property Name
XLogP3
Property Value
-1.7
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
255.09675391 g/mol
Property Name
Monoisotopic Mass
Property Value
255.09675391 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
346
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS