Geometry & MOs

Info

ID:

184499

PubChem CID:

77169696

Reduced:

Cl2N4O13C33H36 (1)

Stoich.:

A2B4C13D33E36 (1)

Weight, g/mol:

541.145038

ΔHf, kcal/mol:

-431.46

Dipole, Da:

13.72

IP(EA), eV:

 -9.41(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-cyano-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,3,4,5-tetrahydro-1H-purin-7-yl]butyl dihydrogen phosphate

Drug info:

PubChemData

Smile

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

DOS

IR

Vibrations