Geometry & MOs

Info

ID:

16978

PubChem CID:

481512

Reduced:

PSN6O12C32H45 (1)

Stoich.:

ABC6D12E32F45 (1)

Weight, g/mol:

768.255379

ΔHf, kcal/mol:

-525.94

Dipole, Da:

6.91

IP(EA), eV:

 -9.48(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R)-3-[4-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=C(C=C3)C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)N=[N+]=[N-]

DOS

IR

Vibrations