Geometry & MOs

Info

ID:	84545
PubChem CID:	49867633
Reduced:	N3O9H21C26 (1)
Stoich.:	A3B9C21D26 (1)
Weight, g/mol:	606.040973
ΔH_f, kcal/mol:	-298.39
Dipole, Da:	11.67
IP(EA), eV:	-8.49(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2Z)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-3H-1,3-thiazole-4-carbonyl]sulfamate

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=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C=C6)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=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C=C6)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):