Flamitajin B , CAS No.703

CAS: 703 Cat. No.: F1328196 Molecular Weight: 785.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
• IUPAC Name: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
• InChIKey: VWWQXMAJTJZDQX-UHFFFAOYSA-N
• INCHI: 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)
• Molecular Weight: 785.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Flavin nucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Flavin nucleotides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavin nucleotides
• Alternative Parents: (3'->5')-dinucleotides Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Flavins Pentose phosphates Glycosylamines 6-aminopurines Quinoxalines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Pyrimidones Monoalkyl phosphates Imidolactams Benzenoids N-substituted imidazoles Pyrazines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Lactams Oxacyclic compounds Polyols Azacyclic compounds Hydrocarbon derivatives Primary amines Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavin nucleotide - (3'->5')-dinucleotide - (3'->5')-dinucleotide or analogue - Purine ribonucleoside diphosphate - Purine ribonucleoside monophosphate - Flavin - Pentose phosphate - Pentose-5-phosphate - Isoalloxazine - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Organic pyrophosphate - Pteridine - 6-aminopurine - Diazanaphthalene - Quinoxaline - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Pyrimidone - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Imidolactam - Benzenoid - Phosphoric acid ester - Alkyl phosphate - Pyrimidine - Pyrazine - Tetrahydrofuran - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Secondary alcohol - Lactam - Polyol - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organopnictogen compound - Organic oxygen compound - Primary amine - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
• 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: 785.500 g/mol
• XLogP3: -5.000
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 13
• Exact Mass: 785.157 Da
• Monoisotopic Mass: 785.157 Da
• Topological Polar Surface Area: 356.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1