Geometry & MOs

Info

ID:	166974
PubChem CID:	74759889
Reduced:	O4N6C21H31 (1)
Stoich.:	A4B6C21D31 (1)
Weight, g/mol:	392.217203
ΔH_f, kcal/mol:	-99.6
Dipole, Da:	6.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753612
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(3-tert-butyl-9-methyl-6,8-dioxo-7-prop-2-enyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)OCC(CN2C3C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C)O

DOS

IR

Vibrations