Geometry & MOs

Info

ID:

191220

PubChem CID:

78119788

Reduced:

O41C77H126 (1)

Stoich.:

A41B77C126 (1)

Weight, g/mol:

448.233522

ΔHf, kcal/mol:

-1833.29

Dipole, Da:

10.29

IP(EA), eV:

 -8.11(0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[(2-aminoethylamino)methyl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O

DOS

IR

Vibrations