Convicine
PubChem CID: 88000
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| Compound Synonyms | Convicine, 19286-37-4, 6-Amino-5-beta-D-glucopyranosyloxyuracil, UNII-6O6R2591X5, 6O6R2591X5, CONVICINE [MI], 6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidine-2,4-dione, 6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1H-pyrimidine-2,4-dione, AC1L3ETZ, AC1Q6LTN, 2,4(1H,3H)-Pyrimidinedione, 6-amino-5-(ss-D-glucopyranosyloxy)-, Convicine (7CI,8CI), 6-Amino-5-(ss-D-glucopyranosyloxy)-2,4(1H,3H)-pyrimidinedione, 6-Amino-5-(ss-D-glucopyranosyloxy)-2,4-1H,3H-pyrimidinedione, 6-amino-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1H-pyrimidine-2,4-dione, 6-amino-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1H-pyrimidine-2,4-dione, 6-amino-5-(b-d-glucopyranosyloxy)-2,4(1h,3h)-pyrimidinedione, SureCN4630048, CHEBI:3867, SCHEMBL4630048, DTXSID60940958, DA-70285, HY-135738, CS-0113903, NS00094167, C08430, 4-Amino-2,6-dihydroxypyrimidin-5-yl hexopyranoside, Q27106221, 6-amino-2-hydroxy-5-(beta-d-glucopyranosyloxy)-4-pyrimidinone, 6-Amino-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrimidine-2,4(1H,3H)-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C(C)C1 |
| Deep Smiles | OC[C@H]O[C@@H]OccN)[nH]c=O)[nH]c6=O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Convicine is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Convicine is soluble (in water) and a very weakly acidic compound (based on its pKa). Convicine can be found in broad bean, which makes convicine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1NCC(OC2CCCCO2)C(O)N1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidine-2,4-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H15N3O8 |
| Scaffold Graph Node Bond Level | O=c1[nH]cc(OC2CCCCO2)c(=O)[nH]1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJWYIMQKLTVAGZ-SYCVNHKBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6-Amino-5-beta-D-glucopyranosyloxyuracil, Covicine, convicine |
| Esol Class | Highly soluble |
| Functional Groups | CO, c=O, cN, cO[C@@H](C)OC, c[nH]c |
| Compound Name | Convicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 305.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.086 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 305.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1852351714285714 |
| Inchi | InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all