APX
Summary
| Name: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE |
| Formula: | C15 H29 N5 O17 P3 |
| Formal charge: | 1 |
| Formula weight: | 644.335 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (6R)-6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-({[(S)-hydroxy{[(R)-hydroxy{[(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}methyl)-3-(phosphonooxy)tetrahydrofuran-2-yl]-2,3,6,9-tetrahydro-1H-purin-3-ium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3R,4R,5R)-5-(6-amino-2,6-dihydro-1H-purin-3-ium-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OC3C(O)C(OC3n1c2c(nc1)C(N)NC[NH2+]2)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | N[CH]1NC[NH2+]c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N |
| InChI | InChI | 1.03 | InChI=1S/C15H28N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h4-6,8-12,14-15,17-18,21-24H,1-3,16H2,(H,28,29)(H,30,31)(H2,25,26,27)/p+1/t5-,6-,8-,9-,10-,11-,12-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | QHNQLFGTVLWISK-MQSGHBOVSA-O |
