DIPROPYLENE GLYCOL
Relevant Data
Food Additives Approved in the United States
General Information
Evaluations
| Evaluation year: | 1979 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 23 |
| Specs Code: | O |
| Report: | TRS 648-JECFA 23/17 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22841447 |
| IUPAC Name | dipotassium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphate |
| InChI | InChI=1S/C10H13N4O8P.2K/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1 |
| InChI Key | DLDSRSUKRMPQKB-IDIVVRGQSA-L |
| Canonical SMILES | C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[K+].[K+] |
| Molecular Formula | C10H11K2N4O8P |
| Wikipedia | dipotassium 5'-inosinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 424.388 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 3 |
| Complexity | 544.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z v A I A Y A A A A A A A A A A A A A A A A W J A A A A g A A A A A A A A A E A B g A A A H g A Q C C A A C B z h l g Y F s B f M F x C o Q Q d x d I C A g C 0 X E K A B U I G o V E C D W A p A y C A e Q I A P A A L T A G D w M A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 181.0 |
| Monoisotopic Mass | 423.959 |
| Exact Mass | 423.959 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Nucleosides, nucleotides, and analogues |
| Class | Purine nucleotides |
| Subclass | Purine ribonucleotides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Purine ribonucleoside monophosphates |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Monosaccharide phosphate - Imidazopyrimidine - Purine - Pyrimidone - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Vinylogous amide - Azole - Imidazole - Heteroaromatic compound - Oxolane - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Organic alkali metal salt - Azacycle - Oxacycle - Organic salt - Organic nitrogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic potassium salt - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. |
From ClassyFire