U93
Summary
| Name: | (2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid |
| Formula: | C17 H30 N4 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 544.387 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H30N4O12P2/c1-10-15(23)14(11(6-20-10)8-32-34(26,27)28)16(19-5-3-2-4-12(18)7-22)21-13(17(24)25)9-33-35(29,30)31/h6-7,12-13,16,19,21,23H,2-5,8-9,18H2,1H3,(H,24,25)(H2,26,27,28)(H2,29,30,31)/t12-,13-,16+/m0/s1 |
| InChIKey | InChI | 1.06 | DIDMOBOUHGSDIF-HEHGZKQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C=O)N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C=O)N[CH](CO[P](O)(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)[C@H](NCCCC[C@@H](C=O)N)N[C@@H](COP(=O)(O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C(NCCCCC(C=O)N)NC(COP(=O)(O)O)C(=O)O)O |
