Guadecitabine - ≥95% , CAS No.929901-49-5

CAS: 929901-49-5 Cat. No.: G1064537 Numéro CE: 834-443-3 PubChem CID: 135564655

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4CO)N5C=NC(=NC5=O)N)O

IUPAC Name

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

InChIKey

GUWXKKAWLCENJA-WGWHJZDNSA-N

INCHI

1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/t7-,8-,9+,10+,11+,12+/m0/s1

Isomères SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC(=NC5=O)N)O

CAS alternatif

929901-49-5

PubChem CID

135564655

Termes d'entrée MeSH

guadecitabine;SGI-110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Classe Purine nucleotides
      • Subclass Purine deoxyribonucleotides
        • Level5 Purine deoxyribonucleoside monophosphates
          • Level6 Purine 2'-deoxyribonucleoside monophosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Purine nucleotides
• Subclass: Purine deoxyribonucleotides
• Intermediate Tree Nodes: Purine deoxyribonucleoside monophosphates
• Direct Parent: Purine 2'-deoxyribonucleoside monophosphates
• Alternative Parents: 6-oxopurines Hypoxanthines Triazinones Pyrimidones Aminopyrimidines and derivatives Aminotriazines Dialkyl phosphates 1,3,5-triazines N-substituted imidazoles Vinylogous amides Oxolanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Organic oxides Primary amines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside monophosphate - 6-oxopurine - Hypoxanthine - Imidazopyrimidine - Purine - Aminopyrimidine - Amino-1,3,5-triazine - Aminotriazine - Pyrimidone - Triazinone - Dialkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Triazine - Organic phosphoric acid derivative - 1,3,5-triazine - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Oxolane - Vinylogous amide - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Primary alcohol - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 557.400 g/mol
• XLogP3: -4.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 557.138 Da
• Monoisotopic Mass: 557.138 Da
• Topological Polar Surface Area: 271.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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