1KK
Summary
| Name: | (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid |
| Formula: | C11 H16 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 345.248 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[3-(6-aminopurin-9-yl)propoxy]-3-phosphono-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | XOIURUPPHSOSSY-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCCO[C@H](CP(=O)(O)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCCOC(CP(=O)(O)O)C(=O)O)N |
