Geometry & MOs

Info

ID:

313440

PubChem CID:

126614729

Reduced:

N2O6C31H47 (2)

Stoich.:

A2B6C31D47 (2)

Weight, g/mol:

268.117155

ΔHf, kcal/mol:

-526.05

Dipole, Da:

7.07

IP(EA), eV:

 -8.4(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoate

Drug info:

PubChemData

Smile

CC[C@H]([C@@H]1[C@H](C[C@H]([C@]2(O1)C=C[C@H]([C@H](O2)O[C@@](C)(CCC#C)[C@H]3CC[C@@]([C@@H](O3)C)(CC)O)OC(=O)C)C)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@H]4[C@H](CC[C@@H](O4)C(CC)C(=O)NCCCCNC(=O)/C(=C/C5=CC=C(C=C5)N(C)C)/C#N)C)O

DOS

IR

Vibrations