Geometry & MOs

Info

ID:

226023

PubChem CID:

87246632

Reduced:

FSCl2O6N13H36C50 (1)

Stoich.:

ABC2D6E13F36G50 (1)

Weight, g/mol:

1035.199331

ΔHf, kcal/mol:

12.23

Dipole, Da:

6.72

IP(EA), eV:

 -9.15(-1.5)

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-ylsulfanylmethyl)quinazolin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCCOC2=CC=CC3=C2C(=O)N(C(=N3)C(C4=C5C(=NC=N4)N=CN5)S)C6=CC=CC=C6Cl.C1=CC=C(C(=C1)N2C(=NC3=C(C2=O)C(=CC=C3)F)COC(=O)N4C=NC5=C(N=CN=C54)N)Cl

DOS

IR

Vibrations