Geometry & MOs

Info

ID:

170483

PubChem CID:

75239935

Reduced:

SP3N7O19C25H36 (1)

Stoich.:

AB3C7D19E25F36 (1)

Weight, g/mol:

906.25319

ΔHf, kcal/mol:

-784.7

Dipole, Da:

7.05

IP(EA), eV:

 -9.62(-2.57)

Spin(Sz, S2):

 None, None

Charge, e:

 -6

Chem-info

IUPAC name:

2-[[4-carboxylato-2-[[4-carboxylato-4-[2-[oxido-[2,3,4-trihydroxy-5-(8-oxido-2,4-dioxo-1,4a,5,5a,6,7,8,9,9a,10a-decahydropyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoylamino]butanoyl]amino]butanoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O

DOS

IR

Vibrations