Geometry & MOs

Info

ID:

228859

PubChem CID:

87565990

Reduced:

S3N6O13H52C53 (1)

Stoich.:

A3B6C13D52E53 (1)

Weight, g/mol:

457.069219

ΔHf, kcal/mol:

-276.91

Dipole, Da:

5.74

IP(EA), eV:

 -8.88(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[6-(3,4-dihydroxyphenyl)-7-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5,8-dihydropteridin-4-yl]amino] methanesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC(=C2)COC[C@@H](C(=O)OC)NC(=O)CN3C=C(N=N3)COC4=CC5=C(C=C4)N=C(S5)S(=O)(=O)NC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC

DOS

IR

Vibrations