N6-Benzoyladenine - CAS 4005-49-6
Catalog: |
BB024270 |
Product Name: |
N6-Benzoyladenine |
CAS: |
4005-49-6 |
Synonyms: |
N-(9H-Purin-6-yl)benzamide; N-Benzoylaminopurine; N-benzoyladenine; 6-Benzamidopurine; 6-Benzoylaminopurine; NSC 98641; N4-Benzoyladenine |
IUPAC Name: | N-(7H-purin-6-yl)benzamide |
Description: | N-Benzoyladenine (CAS# 4005-49-6) is a useful research chemical. |
Molecular Weight: | 239.23 |
Molecular Formula: | C12H9N5O |
Canonical SMILES: | C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3 |
InChI: | InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18) |
InChI Key: | QQJXZVKXNSFHRI-UHFFFAOYSA-N |
Boiling Point: | 443.7±25.0°C at 760 mmHg |
Melting Point: | 242-244°C |
Purity: | ≥98% by HPLC |
Density: | 1.494 g/cm3 |
Solubility: | Soluble in Methanol, Methylcellosolye, DMSO |
Appearance: | White Crystalline Powder |
Storage: | Store at 2-8°C |
MDL: | MFCD00037927 |
LogP: | 1.67820 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021108291-A1 | Synthesis of 3'-rna oligonucleotides | 20191127 |
WO-2021102341-A2 | Compounds for modulating beta globin expression | 20191122 |
US-2021139906-A1 | Compounds and methods for reducing spdef expression | 20191108 |
WO-2021075538-A1 | Method for producing bicyclic phosphoramidite | 20191018 |
WO-2021074772-A1 | Modulators of pnpla3 expression | 20191014 |
PMID | Publication Date | Title | Journal |
22530902 | 20120501 | Synthesis and biological evaluation of 3'-C-ethynyl and 3'-C-(1,4-disubstituted-1,2,3-triazolo) double-headed pyranonucleosides | Medicinal chemistry (Shariqah (United Arab Emirates)) |
20018340 | 20100401 | Synthesis of 4,6-dideoxy-3-fluoro-2-keto-beta-D-glucopyranosyl analogues of 5-fluorouracil, N6-benzoyl adenine, uracil, thymine, N4-benzoyl cytosine and evaluation of their antitumor activities | Bioorganic chemistry |
19595489 | 20091101 | Unsaturated dideoxy fluoro-ketopyranosyl nucleosides as new cytostatic agents: a convenient synthesis of 2,6-dideoxy-3-fluoro-4-keto-beta-D-glucopyranosyl analogues of uracil, 5-fluorouracil, thymine, N4-benzoyl cytosine and N6-benzoyl adenine | European journal of medicinal chemistry |
19527033 | 20090723 | One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening | Journal of medicinal chemistry |
18656985 | 20080905 | Synthesis of ether-linked oligoribo- and xylonucleosides from 3,5'-ether-linked pseudosaccharides | The Journal of organic chemistry |
Complexity: | 305 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.08070993 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.08070993 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 83.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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