0L4
Summary
| Name: | 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C16 H24 N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 571.309 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-[4-azanyl-5-(5-azanylpent-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCN)c1c(ncnc12)N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N5O12P3/c17-5-3-1-2-4-10-7-21(16-14(10)15(18)19-9-20-16)13-6-11(22)12(31-13)8-30-35(26,27)33-36(28,29)32-34(23,24)25/h7,9,11-13,22H,1,3,5-6,8,17H2,(H,26,27)(H,28,29)(H2,18,19,20)(H2,23,24,25)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | MCSGHAFVOBYWGE-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13 |
| SMILES | CACTVS | 3.370 | NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCN |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCN |
