ISDA: 6RVZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KL2

IUPAC Name: adenosine-2',3'-vanadate

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CCCO3)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 H14 N5 O7 V

Molecular weight: 367.189

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H11N5O4.3H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,16H,1H2,(H2,11,12,13);3*1H2;/q-2;;;;+5/p-3/t4-,6-,7-,10-;;;;/m1..../s1
InChIKey	InChI	1.03	VVVFQERUKYCTSH-KWIZKVQNSA-K
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[V](O)(O)(O)O[C@@H]34
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[V](O)(O)(O)O[CH]34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[V](O4)(O)(O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)O[V](O4)(O)(O)O)N