Geometry & MOs

Info

ID:	436171
PubChem CID:	135194300
Reduced:	ClN5O8C27H40 (1)
Stoich.:	AB5C8D27E40 (1)
Weight, g/mol:	384.118688
ΔH_f, kcal/mol:	-352.5
Dipole, Da:	3.73
IP(EA), eV:	-9.39(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-6-cyclopentylsulfanyl-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)OC(=O)OC(C)(C)C)C

DOS

IR

Vibrations