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CID 5281141

PubChem CID
5281141
Structure
CID 5281141_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
283.24 g/mol
Dates
  • Create:
    2005-06-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5281141.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5R)-2-(6-amino-2-hydroxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2.1.2 InChI

InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

2.1.3 InChIKey

MIKUYHXYGGJMLM-UUOKFMHZSA-N

2.1.4 SMILES

Isomeric SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N

2.2 Molecular Formula

C10H13N5O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.24 g/mol
Property Name
XLogP3
Property Value
-1.1
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
283.09166853 g/mol
Property Name
Monoisotopic Mass
Property Value
283.09166853 g/mol
Property Name
Topological Polar Surface Area
Property Value
160A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
363
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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

4 Information Sources

CONTENTS