Geometry & MOs

Info

ID:	162273
PubChem CID:	57394154
Reduced:	ClO3N5C17H20 (1)
Stoich.:	AB3C5D17E20 (1)
Weight, g/mol:	377.125467
ΔH_f, kcal/mol:	-70.57
Dipole, Da:	4.37
IP(EA), eV:	-9.32(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(Z)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@H]([C@@H]1NC2=C(C(=NC(=N2)N)Cl)/C=C/C3=CC=NC=C3)O)O)CO

DOS

IR

Vibrations