1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[6,8-bis(methylsulfanyl)pyrimido[5,4-d]triazin-4-yl]amino]ethanol

2.1.2 InChI

InChI=1S/C9H12N6OS2/c1-17-8-6-5(11-9(12-8)18-2)7(10-3-4-16)14-15-13-6/h16H,3-4H2,1-2H3,(H,10,13,14)

2.1.3 InChI Key

KQTZFQRRZLKZMK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CSC1=NC(=NC2=C1N=NN=C2NCCO)SC

2.1.5 Isomeric SMILES

CSC1=NC(=NC2=C1N=NN=C2NCCO)SC

2.2 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₆OS₂
Molecular Weight	284.4 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	284.05140137 g/mol
Monoisotopic Mass	284.05140137 g/mol
Topological Polar Surface Area	147 A^2
Heavy Atom Count	18
Formal Charge	0
Complexity	261
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	1

BLERKJHFMZLRPH-UHFFFAOYSA-J