Geometry & MOs

Info

ID:

163979

PubChem CID:

74381191

Reduced:

FN30O37C109H169 (1)

Stoich.:

AB30C37D109E169 (1)

Weight, g/mol:

461.058393

ΔHf, kcal/mol:

-1470.78

Dipole, Da:

10.15

IP(EA), eV:

 -9.41(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]amino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

C1C(=O)NC(C(=O)NC(C2=CN(C(C(=O)NC(C(=O)N1)CCCNC(=N)N)CCCCNC(=O)C3C(C(C(C(O3)CNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCN(CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCC4C(C(C(C(O4)C(=O)NCCCCC5C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C6=CN5N=N6)CC7=CC=CC=C7)CC(=O)O)CCCNC(=N)N)O)O)O)C(=O)CN8C=C(N=N8)CCCF)O)O)O)N=N2)CC9=CC=CC=C9)CC(=O)O

DOS

IR

Vibrations