2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile - ≥95% , CAS No.69205-79-4

CAS: 69205-79-4 Cat. No.: A194607 Molecular Weight: 175.15

GRADE & PURITY ≥95%

Synonyms

2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE|69205-79-4|7-Cyano-7-deazaguanine|7-Cyano-7-carbaguanine|7-CN-7-deazaG|preQ(0)|CHEMBL577120|CHEBI:45075|2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile|MFCD13178502|2-am

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-AMINO-4-OXO-4, 7-DIHYDRO-3H-PYRROLO[2, 3-D]PYRIMIDINE-5-CARBONITRILE | 69205-79-4 | 7-Cyano-7-deazaguanine | 7-Cyano-7-carbaguanine | 7-CN-7-deazaG | preQ(0) | CHEMBL577120 | CHEBI:45075 | 2-amino-4-oxo-1, 7-dihydropyrrolo[2, 3-d]pyrimidine-5-carbonitrile | MFCD13178502 | 2-am

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C2=C(N1)N=C(NC2=O)N)C#N
• IUPAC Name: 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
• InChIKey: FMKSMYDYKXQYRV-UHFFFAOYSA-N
• INCHI: 1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
• Isomeric SMILES: C1=C(C2=C(N1)N=C(NC2=O)N)C#N
• Molecular Weight: 175.15
• Reaxy-Rn: 5022878
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5022878&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Substituted pyrroles Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Aminopyrimidine - Pyrimidone - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carbonitrile - Nitrile - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• External Descriptors: a small molecule

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 175.150 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 175.049 Da
• Monoisotopic Mass: 175.049 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 327.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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