24I
Summary
| Name: | (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID |
| Formula: | C13 H16 I O6 P |
| Formal charge: | 0 |
| Formula weight: | 426.141 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{[(R)-hydroxy(4-iodobenzyl)phosphoryl]methyl}pentanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[hydroxy-[(4-iodophenyl)methyl]phosphoryl]methyl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic1ccc(cc1)CP(=O)(O)CC(C(=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CC[C@H](C[P@](O)(=O)Cc1ccc(I)cc1)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CC[CH](C[P](O)(=O)Cc1ccc(I)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)O)I |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CP(=O)(CC(CCC(=O)O)C(=O)O)O)I |
| InChI | InChI | 1.03 | InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | PPTCQJLGUKWAEP-SNVBAGLBSA-N |
