Geometry & MOs

Info

ID:

297730

PubChem CID:

117627402

Reduced:

ClPN6O7C16H24 (1)

Stoich.:

ABC6D7E16F24 (1)

Weight, g/mol:

586.261193

ΔHf, kcal/mol:

-326.58

Dipole, Da:

11.09

IP(EA), eV:

 -9.27(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-[2-[methyl-[(E)-4-oxo-4-piperazin-1-ylbut-2-enyl]amino]ethylamino]cyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

C1C[C@@H](O[C@@H]1COP(=O)(O)OCCCCNC(=O)CCl)N2C=NC3=C2NC(=NC3=O)N

DOS

IR

Vibrations