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CID 253640

PubChem CID
253640
Structure
CID 253640_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
351.31 g/mol
Dates
  • Create:
    2005-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 253640.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-acetyloxy-5-(2-amino-6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C14H17N5O6/c1-6(20)23-4-9-8(24-7(2)21)3-10(25-9)19-5-16-11-12(19)17-14(15)18-13(11)22/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,22)

2.1.3 InChIKey

QZGYRDUIRRZJHS-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)OCC1C(CC(O1)N2C=NC3=C2NC(=NC3=O)N)OC(=O)C

2.2 Molecular Formula

C14H17N5O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.31 g/mol
Property Name
XLogP3
Property Value
-0.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
351.11788328 g/mol
Property Name
Monoisotopic Mass
Property Value
351.11788328 g/mol
Property Name
Topological Polar Surface Area
Property Value
147 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
611
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
3
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