Geometry & MOs

Info

ID:	339555
PubChem CID:	127261545
Reduced:	N5O10H25C31 (1)
Stoich.:	A5B10C25D31 (1)
Weight, g/mol:	461.034895
ΔH_f, kcal/mol:	-265.95
Dipole, Da:	9.91
IP(EA), eV:	-9.54(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,2-dihydropurin-3-yl] phosphono hydrogen phosphate

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)C(=O)C2=C(C=CC(=C2C3=CC(=CC=C3)C(=O)O)NC4=NC(=O)C5=C(N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)C(=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)C(=O)C2=C(C=CC(=C2C3=CC(=CC=C3)C(=O)O)NC4=NC(=O)C5=C(N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):