Geometry & MOs

Info

ID:	15512
PubChem CID:	443137
Reduced:	PN4C7O7H18 (1)
Stoich.:	AB4C7D7E18 (1)
Weight, g/mol:	301.091311
ΔH_f, kcal/mol:	-361.44
Dipole, Da:	4.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757414
Charge, e:	1

Chem-info

IUPAC name:

[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5-trihydroxy-6-phosphonooxycyclohexyl]-(diaminomethylidene)azanium

Drug info:

PubChemData

Smile

[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)[NH+]=C(N)N)O)N

DOS

IR

Vibrations