XUR
Summary
| Name: | (2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name) |
| Formula: | C14 H22 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 419.327 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-5-carbamimidamido-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(/C=N/C(CC(O)CNC(=N)N)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H22N5O8P/c1-7-12(21)10(8(3-17-7)6-27-28(24,25)26)5-18-11(13(22)23)2-9(20)4-19-14(15)16/h3,5,9,11,20-21H,2,4,6H2,1H3,(H,22,23)(H4,15,16,19)(H2,24,25,26)/b18-5+/t9-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | RHWJRTHWGVRULK-IUDJVARUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@H](O)CNC(N)=N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[CH](O)CNC(N)=N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NC[C@H](C[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(CNC(=N)N)O)C(=O)O)O |
