Geometry & MOs

Info

ID:

315984

PubChem CID:

126629552

Reduced:

SN7O13C42H76 (1)

Stoich.:

AB7C13D42E76 (1)

Weight, g/mol:

579.244146

ΔHf, kcal/mol:

-558.0

Dipole, Da:

13.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.849509

Charge, e:

 0

Chem-info

IUPAC name:

2,4,4-trimethyl-3-[[4-oxo-6-[[4-(4-oxopentanoylcarbamoyl)anilino]methyl]-1H-pteridin-2-yl]carbamoyl]pentanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)O)C(C)(C)CC(C(C(=O)NCCC1=CN=CN1)C(C)(C)CC(C(C(=O)O)C(C)(C)C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C(=O)O)C(=O)NCCOCCN

DOS

IR

Vibrations