9-Mercaptodethiobiotin
PubChem CID: 192301
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| Compound Synonyms | 9-Mercaptodethiobiotin, 9-Mercaptodesthiobiotin, 139936-57-5, 6-[(4r,5r)-2-oxo-5-(sulfanylmethyl)imidazolidin-4-yl]hexanoic acid, CHEBI:133388, 830346-98-0, 6-((4R,5R)-5-(Mercaptomethyl)-2-oxoimidazolidin-4-yl)hexanoic acid, 6-((4R,5R)-2-oxo-5-(sulfanylmethyl)imidazolidin-4-yl)hexanoic acid, DTXSID30930664, rel-6-((4R,5R)-5-(Mercaptomethyl)-2-oxoimidazolidin-4-yl)hexanoic acid, 6-[2-Hydroxy-5-(sulfanylmethyl)-4,5-dihydro-1H-imidazol-4-yl]hexanoic acid |
|---|---|
| Topological Polar Surface Area | 79.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(4R,5R)-2-oxo-5-(sulfanylmethyl)imidazolidin-4-yl]hexanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C10H18N2O3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZARFDBYKHCOTRH-SFYZADRCSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 9-Mercaptodethiobiotin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.104 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 246.104 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3273583999999998 |
| Inchi | InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1 |
| Smiles | C(CC[C@@H]1[C@@H](NC(=O)N1)CS)CCC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients