Geometry & MOs

Info

ID:

148886

PubChem CID:

53788556

Reduced:

SN3O7H24C27 (2)

Stoich.:

AB3C7D24E27 (2)

Weight, g/mol:

722.13525

ΔHf, kcal/mol:

-268.04

Dipole, Da:

28.02

IP(EA), eV:

 -7.19(-2.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-(sulfooxymethyl)-1,3-dihydroperimidin-2-yl]methyl hydrogen sulfate

Drug info:

PubChemData

Smile

CCC1(NC2=CC=CC3=C2C(=N1)C=CC3=C4C(=C(C(=O)C4=O)C5=C6C=CC=C7C6=C(C=C5)NC(N7)(COS(=O)(=O)[O-])COS(=O)(=O)[O-])O)CC.CN(C)C1=CC=C(C=C1)C2=C(C(=C3C=CC(=[N+](C)C)C=C3)C(=O)C2=O)[O-]

DOS

IR

Vibrations