N1C
Summary
| Name: | N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE |
| Formula: | C15 H20 N4 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 542.285 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2R,3R,4S,5R,8S,10S,13S,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-trien-24-one 8,10-dioxide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C2N3C=Nc1n(cnc12)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)[N@]2C=Nc45 |
| SMILES | CACTVS | 3.352 | O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)[N]2C=Nc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc2c3n1[C@H]4[C@@H](C(C(O4)CO[P@@](=O)(O[P@](=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N(C2=O)C=N3)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=O)C=N3)O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-6,8-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t5?,6-,8-,9-,10-,11-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | REBZYOYBILSKBL-ATYUDWGKSA-N |
