ISDA: 1M7G

Structural Complex

Chemical ID: AV2

IUPAC Name: ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C10 H14 N5 O12 P2 V

Molecular weight: 509.133

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	[adenosinato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium
OpenEye OEToolkits	1.5.0	[(1R,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-8-yl]methyl phosphono hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O
InChI	InChI	1.03	InChI=1S/C10H13N5O10P2.H2O.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;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);1H2;;/q-2;;;+3/p-1/t4-,6-,7-,10-;;;/m1.../s1
InChIKey	InChI	1.03	PCCLXHWRDHBBRF-MSQVLRTGSA-M
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](O)(=O)O[CH]34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.5	c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N
SMILES	OpenEye OEToolkits	1.7.5	c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N