Geometry & MOs

Info

ID:

232608

PubChem CID:

87576510

Reduced:

OSN3C18H20 (2)

Stoich.:

ABC3D18E20 (2)

Weight, g/mol:

458.219702

ΔHf, kcal/mol:

53.04

Dipole, Da:

1.98

IP(EA), eV:

 -7.6(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5R)-2-amino-4-chloro-7-[(4-ethyl-3,5-dimethylpyridin-2-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC2=C/C(=C/3\SC=C(N3)C(O)C(O)C4=CS/C(=C\5/N=C6C(=CC(=CC6=C5)C)NC7CCCC7)/N4)/N=C2C(=C1)NC8CCCC8

DOS

IR

Vibrations