01G
Summary
| Name: | 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate) |
| Formula: | C14 H23 N6 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 608.285 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(2-amino-8-morpholin-4-yl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2n([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(nc2C(=O)N1)N4CCOCC4 |
| SMILES | CACTVS | 3.341 | NC1=Nc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c(nc2C(=O)N1)N4CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1COCCN1c2nc3c(n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1COCCN1c2nc3c(n2C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | YYAPYNUGMUZNGD-WOUKDFQISA-N |
