1IH
Summary
| Name: | (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid |
| Formula: | C10 H15 N6 O5 P |
| Formal charge: | 0 |
| Formula weight: | 330.237 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1 |
| InChIKey | InChI | 1.03 | RZABPFHILMTNTM-ZCFIWIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCN[C@H](CP(=O)(O)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CCNC(CP(=O)(O)O)C(=O)O)N |
