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CID 75022525

PubChem CID
75022525
Structure
CID 75022525_small.png
Molecular Formula
Status
Non-live
Molecular Weight
434.9 g/mol
Dates
  • Create:
    2014-07-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 75022525.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(aminomethyl)-2-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

2.1.2 InChI

InChI=1S/C19H23ClN6O4/c1-29-13-3-2-11(20)4-10(13)6-22-17-15-18(24-8-23-17)26(9-25-15)19-16(28)12(5-21)14(7-27)30-19/h2-4,8-9,12,14,16,19,27-28H,5-7,21H2,1H3,(H,22,23,24)

2.1.3 InChIKey

SESOMNINYWTXPA-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)Cl)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)CN)O

2.2 Molecular Formula

C19H23ClN6O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.9 g/mol
Property Name
XLogP3-AA
Property Value
0.8
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
434.1469309 g/mol
Property Name
Monoisotopic Mass
Property Value
434.1469309 g/mol
Property Name
Topological Polar Surface Area
Property Value
141 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
565
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
4
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