EJ1
Summary
| Name: | (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid |
| Formula: | C14 H22 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 403.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=1(NC=C(C(\C=1O)=C\N=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H22N5O7P/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/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+ |
| InChIKey | InChI | 1.03 | RHCMSTSZICWJMS-GXVFZPQQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)\C(=C/N=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\N)/NCCC\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(CCCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O |
