Geometry & MOs

Info

ID:

85159

PubChem CID:

49872117

Reduced:

O7N8C45H52 (1)

Stoich.:

A7B8C45D52 (1)

Weight, g/mol:

525.17721

ΔHf, kcal/mol:

-230.25

Dipole, Da:

2.79

IP(EA), eV:

 -8.7(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N6)[C@@H]7CC[C@H]8N7C(=O)[C@H](CC8)NC(=O)OC)NC(=O)OC9CCOCC9

DOS

IR

Vibrations