ISDA: 9RZS

Structural Complex

Chemical ID: A1JKB

IUPAC Name: Hexavanadate (V6-N3) polyoxometalate

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C12 H20 N8 O21 V6

Molecular weight: 917.977

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C6H9N4O4.13O.6V/c27-10-8-1-5(14)9-6(2-11,3-12)4-13;;;;;;;;;;;;;;;;;;;/h27H,1-4H2;;;;;;;;;;;;;;;;;;;/q2*+3;;;;;;;;;;;;;+1;;;;;;/p+2
InChIKey	InChI	1.06	XVJFWUBEIFDDMC-UHFFFAOYSA-P
SMILES_CANONICAL	CACTVS	3.385	N=[N+]=NCC(=O)NC12C[O+]3[V]45(=O)O[V]678(=O)O[V]39%10(=O)O[V]%11%12%13(=O)O[V]%14(=O)(O[V]%15(=O)(O4)([O+]6CC(C[O+]7%11)(C[O+]%12%15)NC(=O)CN=[N+]=N)[O+]89%13%14)([O+]5C1)[O+]%10C2
SMILES	CACTVS	3.385	N=[N+]=NCC(=O)NC12C[O+]3[V]45(=O)O[V]678(=O)O[V]39%10(=O)O[V]%11%12%13(=O)O[V]%14(=O)(O[V]%15(=O)(O4)([O+]6CC(C[O+]7%11)(C[O+]%12%15)NC(=O)CN=[N+]=N)[O+]89%13%14)([O+]5C1)[O+]%10C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C2(C[O+]3[V]456(=O)[O+]1[V]789(=O)[O+]414%10[V]33(=O)([O+]7C2)O[V]11(=O)(O5)[O+]2[V]4(=O)(O6)(O8)[O+]4[V]%10(=O)(O9)(O3)[O+]1CC(C2)(C4)NC(=O)CN=[N+]=N)NC(=O)CN=[N+]=N
SMILES	OpenEye OEToolkits	2.0.7	C1C2(C[O+]3[V]456(=O)[O+]1[V]789(=O)[O+]414%10[V]33(=O)([O+]7C2)O[V]11(=O)(O5)[O+]2[V]4(=O)(O6)(O8)[O+]4[V]%10(=O)(O9)(O3)[O+]1CC(C2)(C4)NC(=O)CN=[N+]=N)NC(=O)CN=[N+]=N