Geometry & MOs

Info

ID:

230429

PubChem CID:

87570878

Reduced:

ClON8H19C21 (1)

Stoich.:

ABC8D19E21 (1)

Weight, g/mol:

455.136236

ΔHf, kcal/mol:

154.36

Dipole, Da:

4.53

IP(EA), eV:

 -8.91(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

C1CN(CC1C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)C5=[N+](C(=CC=C5)Cl)[O-]

DOS

IR

Vibrations