Benzyle aminopurine
PubChem CID: 53445306
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| Compound Synonyms | benzyle aminopurine, SCHEMBL72543 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Imidazole alkaloids |
| Deep Smiles | NcncCcccccc6)))))))ccn6)nc[nH]5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | C1CCC(CC2NCNC3NCNC23)CC1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-benzyl-7H-purin-2-amine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H11N5 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ncnc3nc[nH]c23)cc1 |
| Inchi Key | SQGYWYIDSFRISU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | purine, amino 6-benzyl |
| Esol Class | Soluble |
| Functional Groups | cN, c[nH]c, cnc |
| Compound Name | Benzyle aminopurine |
| Exact Mass | 225.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.101 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 225.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H11N5/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10/h1-5,7H,6H2,(H3,13,14,15,16,17) |
| Smiles | C1=CC=C(C=C1)CC2=C3C(=NC(=N2)N)N=CN3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Histidine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Reference:ISBN:9780896038776