Structural Complex
Chemical ID: A1EZF
IUPAC Name: Adenosine 5'-diphosphate-cyclo[N7:1'']-ribose
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH]1OC[C@@H]2CC[C@@H](O2)N2CN(c3ncncc32)[C@H]2CC[C@@H](CO[PH](=O)O1)O2
InChI: InChI=1S/C15H22N4O7P2/c20-27-22-6-10-1-3-13(24-10)18-9-19(15-12(18)5-16-8-17-15)14-4-2-11(25-14)7-23-28(21)26-27/h5,8,10-11,13-14,27-28H,1-4,6-7,9H2/t10-,11-,13+,14+/m0/s1
InChI Key: OGQKYXWBAXXIQS-CDGCEXEKSA-N
Physiochemical Descriptor:
Formula: C15 H23 N5 O13 P2
Molecular weight: 543.316
Hydrogen Bond Acceptor: 18
Hydrogen Bond Donor: 7
Rotatable Bonds: 7
Heavy Atoms: 35
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C15H23N5O13P2/c16-12-7-13(18-3-17-12)20-4-19(7)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(20)32-6/h3,5-6,8-11,14-15,21-24H,1-2,4H2,(H,25,26)(H,27,28)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey InChI 1.06 YTHNJUITAOGVDA-KEOHHSTQSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2[N@@]3C[N@@]([C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O)c12
SMILES CACTVS 3.385 Nc1ncnc2[N]3C[N]([CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](O)[CH]4O)c12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)N3CN2[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H]3O5)O)O)O)O)O)O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)N3CN2C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C3O5)O)O)O)O)O)O)N
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