Geometry & MOs

Info

ID:	10761
PubChem CID:	107784
Reduced:	SO5N6C16H25 (1)
Stoich.:	AB5C6D16E25 (1)
Weight, g/mol:	413.160714
ΔH_f, kcal/mol:	-166.18
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753960
Charge, e:	1

Chem-info

IUPAC name:

(3-amino-3-carboxypropyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-ethylsulfanium

Drug info:

PubChemData

Smile

CC[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O

DOS

IR

Vibrations