Geometry & MOs

Info

ID:

168984

PubChem CID:

75049666

Reduced:

SO9N12C36H53 (2)

Stoich.:

AB9C12D36E53 (2)

Weight, g/mol:

418.152016

ΔHf, kcal/mol:

-703.41

Dipole, Da:

4.72

IP(EA), eV:

 -8.7(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-5-[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]benzoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)N1CC(CC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)O)N4C=C(N=N4)CN5C6=CC=CC=C6N=N5)NC(=O)C(CCCNC(=N)N)N

DOS

IR

Vibrations