Geometry & MOs

Info

ID:

422456

PubChem CID:

135117868

Reduced:

S2O7N8C37H50 (1)

Stoich.:

A2B7C8D37E50 (1)

Weight, g/mol:

304.189926

ΔHf, kcal/mol:

-235.23

Dipole, Da:

14.95

IP(EA), eV:

 -8.15(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-amino-6-methylpyrimidin-4-yl)methanone

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=C(OC=N3)CC)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations