1IO
Summary
| Name: | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid |
| Formula: | C10 H14 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 331.222 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-(6-aminopurin-9-yl)ethoxy]-3-phosphono-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1 |
| InChIKey | InChI | 1.03 | AGUNSWPLTCYYSO-ZCFIWIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCO[C@H](CP(=O)(O)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCOC(CP(=O)(O)O)C(=O)O)N |
