3-Methyl-7-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl)purin-6-one
PubChem CID: 73041228
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 67.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-7-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl)purin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H38N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFUQCEYIDJYEII-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.352 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.961 |
| Compound Name | 3-Methyl-7-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl)purin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.299 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.347744200000001 |
| Inchi | InChI=1S/C26H38N4O2/c1-19(2)15-23(31)16-22(5)12-8-10-20(3)9-7-11-21(4)13-14-30-18-27-25-24(30)26(32)28-17-29(25)6/h9,13,16-19H,7-8,10-12,14-15H2,1-6H3 |
| Smiles | CC(C)CC(=O)C=C(C)CCCC(=CCCC(=CCN1C=NC2=C1C(=O)N=CN2C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients