N0B
Summary
| Name: | Adenylated Norbornene |
| Formula: | C25 H36 N7 O10 P |
| Formal charge: | 0 |
| Formula weight: | 625.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[5-O-({[(2R)-2-amino-6-({[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethoxy]carbonyl}amino)hexanoyl]oxy}phosphinato)-alpha-L-arabinofuranosyl]-9H-purin-6-amine |
| OpenEye OEToolkits | 1.7.6 | [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2R)-2-azanyl-6-[[(1S,4S,5S)-5-bicyclo[2.2.1]hept-2-enyl]methoxycarbonylamino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC2CC1C=CC2C1)NCCCCC(N)C(=O)OP([O-])(=O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O |
| InChI | InChI | 1.03 | InChI=1S/C25H36N7O10P/c26-16(3-1-2-6-28-25(36)39-9-15-8-13-4-5-14(15)7-13)24(35)42-43(37,38)40-10-17-19(33)20(34)23(41-17)32-12-31-18-21(27)29-11-30-22(18)32/h4-5,11-17,19-20,23,33-34H,1-3,6-10,26H2,(H,28,36)(H,37,38)(H2,27,29,30)/p-1/t13-,14+,15+,16+,17-,19-,20+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | MYIVZOBPRNLOTH-PEZDGLODSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CCCCNC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.385 | N[CH](CCCCNC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OC(=O)[C@@H](CCCCNC(=O)OC[C@H]4C[C@@H]5C[C@H]4C=C5)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CCCCNC(=O)OCC4CC5CC4C=C5)N)O)O)N |
