1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethyl-7H-purine-2,6-dione;2-hydroxyethyl(trimethyl)azanium

2.1.2 InChI

InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9);7H,4-5H2,1-3H3/q;+1

2.1.3 InChI Key

RIKWPUSWRKPQAB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1648997

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂N₅O₃+
Molecular Weight	284.34 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	284.17226458 g/mol
Monoisotopic Mass	284.17226458 g/mol
Topological Polar Surface Area	89.5 Å²
Heavy Atom Count	20
Formal Charge	1
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Cholinophyllin