(5S,7R,7aR)-2-(2,4-dihydroxybutyl)-3-imino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid
PubChem CID: 71746445
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| Compound Synonyms | CHEMBL2407431 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,7R,7aR)-2-(2,4-dihydroxybutyl)-3-imino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H25N3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXIDNRDRDTVAPE-ODWCKFRGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.966 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.162 |
| Compound Name | (5S,7R,7aR)-2-(2,4-dihydroxybutyl)-3-imino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.185 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.324168400000001 |
| Inchi | InChI=1S/C15H25N3O4/c1-9(2)5-10-6-12(14(21)22)13-8-17(15(16)18(10)13)7-11(20)3-4-19/h5,10-13,16,19-20H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11?,12-,13+/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@H]([C@H]2N1C(=N)N(C2)CC(CCO)O)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all