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CID 25767193

PubChem CID
25767193
Structure
CID 25767193_small.png
Molecular Formula
Status
Non-live
Molecular Weight
405.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25767193.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8R)-2-amino-9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-3H-purin-8-yl]-(2-phenylethyl)azanium

2.1.2 InChI

InChI=1S/C18H24N6O5/c19-17-22-14-11(15(28)23-17)21-18(20-7-6-9-4-2-1-3-5-9)24(14)16-13(27)12(26)10(8-25)29-16/h1-5,10,12-13,16,18,20-21,25-27H,6-8H2,(H3,19,22,23,28)/p+1/t10-,12+,13-,16-,18-/m0/s1

2.1.3 InChIKey

GINXPQLMJCCZKD-YJLRHDQOSA-O

2.1.4 SMILES

C1=CC=C(C=C1)CC[NH2+][C@H]2NC3=C(N2[C@@H]4[C@H]([C@@H]([C@@H](O4)CO)O)O)NC(=NC3=O)N

2.2 Molecular Formula

C18H25N6O5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
405.4 g/mol
Property Name
XLogP3-AA
Property Value
-0.7
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
405.18864292 g/mol
Property Name
Monoisotopic Mass
Property Value
405.18864292 g/mol
Property Name
Topological Polar Surface Area
Property Value
169 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
694
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
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