N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide
PubChem CID: 5458875
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| Compound Synonyms | NSC369217, NSC-369217 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C13H18N4O2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXZBFWCUTNVBHB-XYOKQWHBSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.151 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.004 |
| Compound Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.087 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4074999714285714 |
| Inchi | InChI=1S/C13H18N4O2S2/c1-3-20-21-12(4-5-18)8-17(9-19)7-11-6-15-10(2)16-13(11)14/h3,6,8-9,18H,1,4-5,7H2,2H3,(H2,14,15,16)/b12-8+ |
| Smiles | CC1=NC=C(C(=N1)N)CN(/C=C(\CCO)/SSC=C)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients