Geometry & MOs

Info

ID:	217613
PubChem CID:	85088104
Reduced:	NOC3H4 (5)
Stoich.:	ABC3D4 (5)
Weight, g/mol:	381.04365
ΔH_f, kcal/mol:	-135.47
Dipole, Da:	2.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.969092
Charge, e:	0

Chem-info

IUPAC name:

9-[6-(1-bromoethenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)C2C3C(NC(=O)N2)N(C=N3)C4C(C(C(O4)CO)O)O

DOS

IR

Vibrations