Geometry & MOs

Info

ID:

326938

PubChem CID:

126688734

Reduced:

S2N8O8C43H60 (1)

Stoich.:

A2B8C8D43E60 (1)

Weight, g/mol:

485.161201

ΔHf, kcal/mol:

-354.57

Dipole, Da:

5.69

IP(EA), eV:

 -8.14(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropane-1-sulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C2C(C[C@H]3N2C(=O)[C@H](CCO3)NC(=O)[C@H](C)NC)(C)C)SSC4=CC=CC=C4NC(=O)C5C(C[C@H]6N5C(=O)[C@H](CCO6)NC(=O)[C@H](C)NC)(C)C

DOS

IR

Vibrations