Geometry & MOs

Info

ID:

83424

PubChem CID:

49857575

Reduced:

O3N7C26H33 (1)

Stoich.:

A3B7C26D33 (1)

Weight, g/mol:

482.300539

ΔHf, kcal/mol:

-48.05

Dipole, Da:

6.55

IP(EA), eV:

 -8.86(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-ethyl-3-[4-[(7S)-7-[2-[ethyl(methyl)amino]ethyl]-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CO[C@@]3(C)CCN4C=CN=C4)C(=N2)N5CCOC[C@@H]5C

DOS

IR

Vibrations