EMS
Summary
| Name: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid |
| Formula: | C14 H20 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 401.312 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid |
| OpenEye OEToolkits | 2.0.6 | (~{E},2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-pent-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=1(NC=C(C(\C=1O)=C\N=C(/C=C/CN\C(=N)N)C(O)=O)COP(O)(O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+ |
| InChIKey | InChI | 1.03 | DYVCEYAQAUKHHQ-PUVXEYBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C(C=CCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\N)/NC\C=C\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(=CN=C(C=CCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O |
