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

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

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Alternate CAS: 929901-49-5
• PubChem CID: 135564655
• MeSH Entry Terms: guadecitabine;SGI-110

Taxonomic Classification

Taxonomy Tree

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

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

Chemical and Physical Properties

• Molecular Weight: 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