(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid
PubChem CID: 5461055
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| Compound Synonyms | D-lupinic acid, (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid, (2R)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid, Lupinate, 3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-D-alanine, 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine, 67392-79-4, CHEBI:30886, C01513 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC/C=C/CNcncncc6ncn5C[C@H]C=O)O))N)))))))))))))))/C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | C1NCC2NCNC2N1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18N6O3 |
| Scaffold Graph Node Bond Level | c1ncc2nc[nH]c2n1 |
| Inchi Key | LJJHXRRUVASJDX-YPNJUMGQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (s)-(e)-lupinic acid |
| Esol Class | Highly soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)O, CN, CO, cNC, cn(c)C, cnc |
| Compound Name | (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid |
| Exact Mass | 306.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.144 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1 |
| Smiles | C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)C[C@H](C(=O)O)N)/CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729