Geometry & MOs

Info

ID:

229540

PubChem CID:

87567974

Reduced:

SN2O5C19H20 (3)

Stoich.:

AB2C5D19E20 (3)

Weight, g/mol:

424.095374

ΔHf, kcal/mol:

-385.61

Dipole, Da:

4.47

IP(EA), eV:

 -8.74(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl]phenyl] methanesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOC2=CC=CC(=C2)COC[C@@](C)(C(=O)O)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