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2-(6-Amino-1-methyl-2-oxopurin-7-yl)ethyl acetate

PubChem CID
13399757
Structure
2-(6-Amino-1-methyl-2-oxopurin-7-yl)ethyl acetate_small.png
2-(6-Amino-1-methyl-2-oxopurin-7-yl)ethyl acetate_3D_Structure.png
Molecular Formula
Molecular Weight
251.24 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(6-Amino-1-methyl-2-oxopurin-7-yl)ethyl acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(6-amino-1-methyl-2-oxopurin-7-yl)ethyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H13N5O3/c1-6(16)18-4-3-15-5-12-9-7(15)8(11)14(2)10(17)13-9/h5H,3-4,11H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

OHKZQQKWSHYASI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)OCCN1C=NC2=NC(=O)N(C(=C21)N)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C10H13N5O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Nikkaji Number

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
251.24 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
251.10183929 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
251.10183929 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
101Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
494
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Information Sources

CONTENTS