SSL
Summary
| Name: | (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL)PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOXA-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPHATE |
| Formula: | C19 H30 N6 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 596.422 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {3-[(4-azido-2-nitrophenyl)amino]-9-hydroxy-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undec-3-yl}methyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | [9-[(4-azido-2-nitro-phenyl)amino]-3-hydroxy-2,2,4,4-tetramethyl-7,11-dioxa-3-azaspiro[5.5]undecan-9-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NC2(COC3(OC2)CC(N(O)C(C)(C)C3)(C)C)COP(=O)(O)OP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P@@](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-] |
| SMILES | CACTVS | 3.341 | CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CC2(CC(N1O)(C)C)OCC(CO2)(CO[P@](=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-])N=[N+]=[N-])C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CC2(CC(N1O)(C)C)OCC(CO2)(COP(=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-])N=[N+]=[N-])C |
| InChI | InChI | 1.03 | InChI=1S/C19H30N6O12P2/c1-16(2)8-19(9-17(3,4)25(16)28)34-10-18(11-35-19,12-36-39(32,33)37-38(29,30)31)21-14-6-5-13(22-23-20)7-15(14)24(26)27/h5-7,21,28H,8-12H2,1-4H3,(H,32,33)(H2,29,30,31) |
| InChIKey | InChI | 1.03 | WKWZPCCUQXPSMM-UHFFFAOYSA-N |
