Geometry & MOs

Info

ID:

424249

PubChem CID:

135121888

Reduced:

CoPO17N18C72H101 (1)

Stoich.:

ABC17D18E72F101 (1)

Weight, g/mol:

355.129884

ΔHf, kcal/mol:

-335.54

Dipole, Da:

13.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 7.245374

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.CC1=CC2=C(C=C1C)[N+](=CN2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(/C(=C/C8=N/C(=C(\C4=N5)/C)/C(C8(C)C)CCC(=N)[O-])/N7)CCC(=N)[O-])(C)CC(=O)N)/C)CCC(=N)[O-])(C)CC(=O)N)C)CC(=O)N)C)O.[Co+2]

DOS

IR

Vibrations