Geometry & MOs

Info

ID:

445723

PubChem CID:

135269110

Reduced:

SF3N5O5C21H22 (1)

Stoich.:

AB3C5D5E21F22 (1)

Weight, g/mol:

511.15011

ΔHf, kcal/mol:

-278.96

Dipole, Da:

4.78

IP(EA), eV:

 -8.8(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3-hydroxypropyl)-3-methyl-2-methylidene-7-[(5-methyl-1,3-thiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxypurin-6-one

Drug info:

PubChemData

Smile

CC1=CN=C(S1)CN2C3=C(N=C2OC4=CC=C(C=C4)OC(F)(F)F)N(C(N(C3=O)CCCO)O)C

DOS

IR

Vibrations