Inosine-5'-monophosphate disodium salt octahydrate - ≥99% , CAS No.20813-76-7

CAS: 20813-76-7 Cat. No.: I113729 Molecular Weight: 536.29 EC Number: 225-146-4 PubChem CID: 135565914

GRADE & PURITY ≥99%

Synonyms

AC-32143 | Disodium 5'-inosinate octahydrate | Inosine-5'-monophosphate disodium salt octahydrate | AKOS027320410 | UNII-30I0YM7F4V | sodium inosine-5'-phosphate octahydrate | 5'-Inosinic acid, sodium salt, hydrate (1:2:8) | PD017514 | Sodium ((2R,3S,4R,5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-32143 | Disodium 5'-inosinate octahydrate | Inosine-5'-monophosphate disodium salt octahydrate | AKOS027320410 | UNII-30I0YM7F4V | sodium inosine-5'-phosphate octahydrate | 5'-Inosinic acid, sodium salt, hydrate (1:2:8) | PD017514 | Sodium ((2R, 3S, 4R, 5

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488202972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202972
• Canonical Smiles: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• IUPAC Name: disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate;octahydrate
• InChIKey: QKWLBOYKTJDMLH-NAGQJCCQSA-L
• INCHI: 1S/C10H13N4O8P.2Na.8H2O/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);;;8*1H2/q;2*+1;;;;;;;;/p-2/t4-,6-,7-,10-;;;;;;;;;;/m1........../s1
• Isomeric SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• WGK Germany: 3
• RTECS: NM7519500
• PubChem CID: 135565914
• Molecular Weight: 536.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleotides
      • Subclass Purine ribonucleotides

• 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: Pentose phosphates Glycosylamines 6-oxopurines Hypoxanthines Monosaccharide phosphates Pyrimidones Alkyl phosphates N-substituted imidazoles Vinylogous amides Oxolanes Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organic sodium salts
• 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 sodium 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 536.290 g/mol
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 3
• Exact Mass: 536.096 Da
• Monoisotopic Mass: 536.096 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 11

XLogP3

References

1. Junli Feng, Ningsi Xu, Yiran Jin, Yu Zhang, Fei Xu, Fang Yao, Zejun Wang, Liting Ji, Qing Shen.  (2025)  The influence of homogenization–ultrasonic treatment on micro-nano particle characteristics, nutrient composition, flavor profile, and overall quality of Salmon head soup.  FOOD CHEMISTRY,      [PMID:40663822] [10.1016/j.foodchem.2025.145476]

2. Wenhui Qu, Luying Tang, Ruoshu Li, Weijia Liu, Xiaoming Jiang, Qing Kong, Yunqi Wen, Changhu Xue.  (2025)  Using machine learning method to predict the quality of fermented krill sauce based on the freshness of Antarctic krill.  FOOD CHEMISTRY,      [PMID:41499898] [10.1016/j.foodchem.2025.147833]