Geometry & MOs

Info

ID:

326992

PubChem CID:

126688810

Reduced:

N4S4O13C56H80 (1)

Stoich.:

A4B4C13D56E80 (1)

Weight, g/mol:

500.135715

ΔHf, kcal/mol:

-484.06

Dipole, Da:

6.3

IP(EA), eV:

 -7.93(-0.95)

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]morpholine-4-sulfonamide

Drug info:

PubChemData

Smile

CCCC(C(=S)OC1CC(C(=C(C1=O)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)C(CCSC)NC(=O)NCCS(=O)(=O)O)C)C)C)(C)C)NC(=O)NCCS(=O)(=O)O

DOS

IR

Vibrations