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CID 60205128

PubChem CID
60205128
Structure
CID 60205128_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
247.19 g/mol
Dates
  • Create:
    2012-10-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60205128.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-3,7-dihydropurin-6-one;sulfate

2.1.2 InChI

InChI=1S/C5H5N5O.H2O4S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)/p-2

2.1.3 InChIKey

NQGHRYWZFHJXFQ-UHFFFAOYSA-L

2.1.4 SMILES

Isomeric SMILES
C1=NC2=C(N1)C(=O)N=C(N2)N.[O-]S(=O)(=O)[O-]

2.2 Molecular Formula

C5H5N5O5S-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
247.19 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
247.00113945 g/mol
Property Name
Monoisotopic Mass
Property Value
247.00113945 g/mol
Property Name
Topological Polar Surface Area
Property Value
185A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
287
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS