AC1Nst2B
PubChem CID: 5315463
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| Compound Synonyms | 21788-37-4, L-Biotin, AC1NST2B, 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid, DTXSID30415688, 1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, (3aR,4R,6aS)-, dl-Biotin, (3aR,4R,6aS)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid, 1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI), 3'-biotin, Cambridge id 5192882, SCHEMBL826595, CHEMBL4782949, DTXCID00366537, 22377-59-9, AKOS025150664, FB02573, HY-W048449, AS-11756, DA-49165, CS-0100427, H27179, 5-((3aR,4R,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid, 5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C10H16N2O3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBJHBAHKTGYVGT-ZXFLCMHBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.279 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.882 |
| Compound Name | AC1Nst2B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.088 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2155096 |
| Inchi | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients