8-Pyridiniotheophyllinate hydrochloride salt
PubChem CID
129794125
Structure
Molecular Formula
Synonyms
8-pyridiniotheophyllinate hydrochloride salt
Molecular Weight
337.72 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2017-09-13
- Modify:2024-12-06
Chemical Structure Depiction
3D Conformer of Parent
2-(3-methyl-2,6-dioxo-8-pyridin-1-ium-1-yl-7H-purin-1-yl)acetate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C13H11N5O4.ClH/c1-16-10-9(11(21)18(13(16)22)7-8(19)20)14-12(15-10)17-5-3-2-4-6-17;/h2-6H,7H2,1H3,(H-,14,15,19,20,21);1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
MZZIOYZCKHUTNA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CN1C2=C(C(=O)N(C1=O)CC(=O)[O-])NC(=N2)[N+]3=CC=CC=C3.Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C13H12ClN5O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
337.72 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
337.0577816 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
337.0577816 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
113Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
487
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS