2,6-Diamino-5-(beta-D-glucopyranosyloxy)-4(1H)-pyrimidinone
PubChem CID: 135444907
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| Compound Synonyms | Vicine?, Vicine (VAN) (8CI), Divicine-5beta-D-Glucopyranoside, 2,6-Diamino-5-(beta-D-glucopyranosyloxy)-4(1H)-pyrimidinone, NSC95092, Divicine, 5-.beta.-D-glucopyranoside, Glucopyranoside, divicine-5, beta -D-, Divicine, 5-beta -D-glucopyranoside (VAN), NS00041528, 4(1H)-Pyrimidinone,6-diamino-5-(.beta.-D-glucopyranosyloxy)- |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Description | Isolated from Vicia faba and other legumes. Vicine is found in bitter gourd, pulses, and broad bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-diamino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Is Pains | False |
| Molecular Formula | C10H16N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGNGTSCIQCLKEH-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,6-Diamino-5-(beta-D-glucopyranosyloxy)-4(1H)-pyrimidinone, Divicine-5beta-D-glucopyranoside, Divicine, 5-&beta, -D-glucopyranoside (VAN), Divicine, 5-beta -D-glucopyranoside, Divicine, 5-beta-D-glucopyranoside, Divicine, 5-beta-D-glucopyranoside (VAN), Glucopyranoside, divicine-5, &beta, -D-, Glucopyranoside, divicine-5, beta-D-, Vicine, Vicine (van), Vicine (VAN) (8CI), Vicine?, Vicioside |
| Compound Name | 2,6-Diamino-5-(beta-D-glucopyranosyloxy)-4(1H)-pyrimidinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.102 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 304.102 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 304.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.057734371428571685 |
| Inchi | InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19) |
| Smiles | C(C1C(C(C(C(O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all