ISDA: 8OMT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VTU

IUPAC Name: bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(=[O]->[V]2<-[O]=c3cc[nH]cc3[O-]->2)cc[nH]1

InChI: InChI=1S/C5H5NO2.C5H5NO.V/c7-4-1-2-6-3-5(4)8;7-5-1-3-6-4-2-5;/h1-3,8H,(H,6,7);1-4H,(H,6,7);/p-1

InChI Key: JZRUAEVITZNVEQ-UHFFFAOYSA-M

Physiochemical Descriptor:

Formula: C16 H22 N2 O6 V

Molecular weight: 389.297

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C8H11NO2.H2O.O.V/c21-3-6-8(11)7(10)4-5-9(6)2;;;/h24-5,11H,3H2,1-2H3;1H2;;/q;;;;+4/p-2
InChIKey	InChI	1.06	SVFBSLZPFCEKDS-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O.CCC1=C2O[V+4]3(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C
SMILES	CACTVS	3.385	O.CCC1=C2O[V+4]3(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC1=C2C(=[O-][V+4]3(=O)(O2)([O-]=C4C=CN(C(=C4O3)CC)C)[OH2])C=CN1C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC1=C2C(=[O-][V+4]3(=O)(O2)([O-]=C4C=CN(C(=C4O3)CC)C)[OH2])C=CN1C