Geometry & MOs

Info

ID:

226022

PubChem CID:

87246629

Reduced:

NSO5C23H27 (1)

Stoich.:

ABC5D23E27 (1)

Weight, g/mol:

1035.199331

ΔHf, kcal/mol:

-174.81

Dipole, Da:

8.46

IP(EA), eV:

 -9.4(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(2-chlorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]methyl 6-aminopurine-9-carboxylate;3-(2-chlorophenyl)-5-(2-phenylmethoxyethoxy)-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)S(=O)(=O)C)C2=CC(=CC3=C2CN(C3)C=O)C4CCOC4

DOS

IR

Vibrations