Geometry & MOs

Info

ID:

161170

PubChem CID:

57390948

Reduced:

S2N7O13C53H72 (1)

Stoich.:

A2B7C13D53E72 (1)

Weight, g/mol:

458.22418

ΔHf, kcal/mol:

-500.02

Dipole, Da:

15.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783399

Charge, e:

 0

Chem-info

IUPAC name:

4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol

Drug info:

PubChemData

Smile

CC[N+]1=C(C(C2=C1C=CC(=C2)S(=O)(=O)O)(C)C)C/C=C/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)NCCCCCC(=O)N5CCC[C@H]5C(=O)NN(CC(=O)N)C(=O)/C=C/C(=O)OCC)C=CC(=C4)S(=O)(=O)O)(C)C

DOS

IR

Vibrations