(2S)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
PubChem CID: 439631
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| Compound Synonyms | Dihydrozeatin, N6-(4-Hydroxyisopentanyl)adenine, 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol, 14742-97-3, (2S)-2-methyl-4-[(7H-purin-6-yl)amino]butan-1-ol, C02029, 1-Butanol, 2-methyl-4-(1H-purin-6-ylamino)-, (S)- (9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC[C@H]CCNcncncc6[nH]cn5))))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | C1NCC2NCNC2N1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H15N5O |
| Scaffold Graph Node Bond Level | c1ncc2[nH]cnc2n1 |
| Inchi Key | XXFACTAYGKKOQB-ZETCQYMHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dihydrozeatin, zeatin, dihydro |
| Esol Class | Very soluble |
| Functional Groups | CO, cNC, c[nH]c, cnc |
| Compound Name | (2S)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol |
| Exact Mass | 221.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.128 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 221.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1 |
| Smiles | C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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