Geometry & MOs

Info

ID:	59122
PubChem CID:	24771086
Reduced:	ClO3N6C18H27 (1)
Stoich.:	AB3C6D18E27 (1)
Weight, g/mol:	460.291037
ΔH_f, kcal/mol:	-113.12
Dipole, Da:	3.33
IP(EA), eV:	-8.76(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2R,3S)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

Drug info:

PubChemData

Smile

CCC(CC)NC1=C2C(=NC(=N1)Cl)N(C=N2)C3C[C@@H]([C@H]([C@H]3O)O)NC(=O)CC

DOS

IR

Vibrations