Geometry & MOs

Info

ID:	188623
PubChem CID:	77744070
Reduced:	ON3C10H16 (2)
Stoich.:	AB3C10D16 (2)
Weight, g/mol:	679.251221
ΔH_f, kcal/mol:	-86.64
Dipole, Da:	2.63
IP(EA), eV:	-8.57(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[6-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)piperidin-1-yl]purin-9-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1N(C)C)NC2CCC(CC2)NC(=O)C3CCC(=O)NC3)C

DOS

IR

Vibrations