ISDA: 9BD7

Structural Complex

Chemical ID: AD9

IUPAC Name: ADP METAVANADATE

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C10 H16 N5 O13 P2 V

Molecular weight: 527.149

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(adenosinato)(dihydroxy)oxovanadium
OpenEye OEToolkits	1.5.0	[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-dihydroxy-oxo-vanadium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[V](O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES_CANONICAL	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[V](O)(O)=O)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)=O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)O)O)O)N
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H15N5O10P2.2H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);2*1H2;;/q;;;;+3/p-3/t4-,6-,7-,10-;;;;/m1..../s1
InChIKey	InChI	1.03	XLVFTLJPBLXCED-KWIZKVQNSA-K