Geometry & MOs

Info

ID:

328575

PubChem CID:

126725434

Reduced:

FSO7N9C61H80 (1)

Stoich.:

ABC7D9E61F80 (1)

Weight, g/mol:

431.139403

ΔHf, kcal/mol:

-333.33

Dipole, Da:

7.93

IP(EA), eV:

 -8.63(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1F)N(CC2=CC=C(C=C2)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H]4CCCC5=CC=CC=C45)C(=O)[C@@H]6CC7=CC=CC=C7CN6C(=O)C(C(C)(C)SC)NC(=O)[C@H](C)NC

DOS

IR

Vibrations