Geometry & MOs

Info

ID:

376251

PubChem CID:

134222261

Reduced:

PN2O21C57H103 (1)

Stoich.:

AB2C21D57E103 (1)

Weight, g/mol:

407.141596

ΔHf, kcal/mol:

-1174.47

Dipole, Da:

6.22

IP(EA), eV:

 -9.99(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-acetyl-2-[(3R)-3-aminopiperidin-1-yl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1C(C(OC(C1O)COC2C([C@H](C(C(O2)CO)CP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CC)NC(=O)C[C@@H](CC)OC(=O)CC)O)NC(=O)C[C@@H](CC)O)O

DOS

IR

Vibrations