ISDA: 4BRE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 50T

IUPAC Name: ADENOSINE-5'-PHOSPHOVANADATE

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn(C3CCCO3)c2n1

InChI: InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1

InChI Key: DAKONNSVCLKUJN-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C10 H17 N5 O11 P V

Molecular weight: 465.184

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]adenosine (1:4:1)
OpenEye OEToolkits	1.9.2	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-tetrakis(oxidanyl)vanadium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChI	InChI	1.03	InChI=1S/C10H14N5O7P.4H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);4*1H2;/q;;;;;+5/p-5/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKey	InChI	1.03	GRUHEBDEJPYXQQ-AZGWGOJFSA-I
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[V](O)(O)(O)O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N
SMILES	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N