Geometry & MOs

Info

ID:	865
PubChem CID:	3454
Reduced:	O4N5C9H13 (1)
Stoich.:	A4B5C9D13 (1)
Weight, g/mol:	255.096754
ΔH_f, kcal/mol:	-107.58
Dipole, Da:	9.34
IP(EA), eV:	-9.36(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one

Drug info:

PubChemData

Smile

C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N

DOS

IR

Vibrations