CV1
Summary
| Name: | (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide |
| Synonyms: | 8-BROMO-CYCLIC-ADP-RIBOSE |
| Formula: | C15 H21 Br N5 O13 P2 |
| Formal charge: | 1 |
| Formula weight: | 621.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4S,5R,8R,10R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-1(24),18,20,22-tetraene 8,10-dioxide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H20BrN5O13P2/c16-15-19-6-11(17)20-3-18-12(6)21(15)14-10(25)8(23)5(33-14)2-31-36(28,29)34-35(26,27)30-1-4-7(22)9(24)13(20)32-4/h3-5,7-10,13-14,17,22-25H,1-2H2,(H2,26,27,28,29)/p-1/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | WDGMEOAIDHHBSJ-AIKIOGRUSA-M |
| SMILES | ACDLabs | 12.01 | Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP(=O)(OP(=O)(O)OCC5OC4C(O)C5O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1c2nc(Br)n3[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.370 | Nc1c2nc(Br)n3[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)[n+]1cnc23)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc2c3c([n+]1[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](n2c(n3)Br)O5)O)O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc2c3c([n+]1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(n2c(n3)Br)O5)O)O)O)O)O)O)N |
