Geometry & MOs

Info

ID:

85198

PubChem CID:

49872316

Reduced:

O6N8C43H48 (1)

Stoich.:

A6B8C43D48 (1)

Weight, g/mol:

521.202282

ΔHf, kcal/mol:

-166.63

Dipole, Da:

9.48

IP(EA), eV:

 -8.91(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C1)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CC[C@H]9N8C(=O)[C@H](CC9)NC(=O)OC

DOS

IR

Vibrations