7-Methyl-guanosine-5'-triphosphate-5'-guanosine , CAS No.62828-64-2

CAS: 62828-64-2 Cat. No.: M1260239 Molecular Weight: 803.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• InChIKey: FHHZHGZBHYYWTG-INFSMZHSSA-O
• INCHI: 1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
• Molecular Weight: 803.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class (5'->5')-dinucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: (5'->5')-dinucleotides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: (5'->5')-dinucleotides
• Alternative Parents: Purine ribonucleoside triphosphates Purine nucleotide sugars Purine ribonucleoside monophosphates Pentose phosphates Glycosylamines Monosaccharide phosphates Hypoxanthines 6-oxopurines Pyrimidones Monoalkyl phosphates Aminopyrimidines and derivatives N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: (5'->5')-dinucleotide - Purine ribonucleoside triphosphate - Purine nucleotide sugar - Purine ribonucleoside monophosphate - Pentose-5-phosphate - Pentose phosphate - N-glycosyl compound - Glycosyl compound - Monosaccharide phosphate - Hypoxanthine - 6-oxopurine - Purine - Imidazopyrimidine - Monoalkyl phosphate - Pyrimidone - Aminopyrimidine - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Organic phosphoric acid derivative - N-substituted imidazole - Monosaccharide - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - Imidazole - Azole - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
• 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: 803.400 g/mol
• XLogP3: -8.700
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 12
• Exact Mass: 803.095 Da
• Monoisotopic Mass: 803.095 Da
• Topological Polar Surface Area: 410.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 1
• Complexity: 1640.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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: 1