Geometry & MOs

Info

ID:	379251
PubChem CID:	134356918
Reduced:	O4N10C33H40 (1)
Stoich.:	A4B10C33D40 (1)
Weight, g/mol:	717.348611
ΔH_f, kcal/mol:	-37.74
Dipole, Da:	2.02
IP(EA), eV:	-8.82(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5S)-5-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-(benzylamino)-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]hexanoic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C=C1)CNC[C@@H](CC[C@@H](C(=O)NCC2=CC(=NN2)C3=CC=CC=C3)N)CC4[C@@H](C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C=C1)CNC[C@@H](CC[C@@H](C(=O)NCC2=CC(=NN2)C3=CC=CC=C3)N)CC4[C@@H](C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):