Geometry & MOs

Info

ID:

328327

PubChem CID:

126700723

Reduced:

O3N8C23H24 (1)

Stoich.:

A3B8C23D24 (1)

Weight, g/mol:

562.247458

ΔHf, kcal/mol:

19.47

Dipole, Da:

7.99

IP(EA), eV:

 -8.19(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyridin-2-yl)methylamino]pteridin-7-one

Drug info:

PubChemData

Smile

CC[C@H](C(=O)N)N=C/C(=C\N)/C1=CC2=C3C(=C1)OCCCN3C(=N2)C4=NC5=C(C=C4)OC(=N5)N

DOS

IR

Vibrations