T2B
4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
| Created: | 2013-09-03 |
| Last modified: | 2014-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 36 |
| Chiral Atom Count | 1 |
| Bond Count | 37 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol |
| Systematic Name (OpenEye OEToolkits) | 4-[4-[(2S)-2-azanyl-3-oxidanyl-propyl]-2,6-bis(iodanyl)phenoxy]phenol |
| Formula | C15 H15 I2 N O3 |
| Molecular Weight | 511.093 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO |
| SMILES | CACTVS | 3.385 | N[CH](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1O)Oc2c(cc(cc2I)CC(CO)N)I |
| Canonical SMILES | CACTVS | 3.385 | N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I |
| InChI | InChI | 1.03 | InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | NKOSKXJRVWVXRI-JTQLQIEISA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL2348305 |
| PubChem | 71185540 |
| ChEMBL | CHEMBL2348305 |
