1IK
Summary
| Name: | (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid |
| Formula: | C11 H17 N6 O5 P |
| Formal charge: | 0 |
| Formula weight: | 344.264 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphono-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | CFXXIYRDSBDIPF-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCCN[C@H](CP(=O)(O)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCCNC(CP(=O)(O)O)C(=O)O)N |
