N-Allyladenosine - CAS 15763-12-9
Catalog: |
BB074298 |
Product Name: |
N-Allyladenosine |
CAS: |
15763-12-9 |
Synonyms: |
2-(6-Allylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol; N6-Allyladenosine; 2-(hydroxymethyl)-5-[6-(prop-2-enylamino)purin-9-yl]oxolane-3,4-diol; 9-pentofuranosyl-n-(prop-2-en-1-yl)-9h-purin-6-amine; Adenosine, hemihydrate |
IUPAC Name: | 2-(hydroxymethyl)-5-[6-(prop-2-enylamino)purin-9-yl]oxolane-3,4-diol |
Molecular Weight: | 307.31 |
Molecular Formula: | C13H17N5O4 |
Canonical SMILES: | C=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O |
InChI: | InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) |
InChI Key: | WTYYPLSFICPDGL-UHFFFAOYSA-N |
References: | Castiglioni, S., et al. Nucleos. Nucleot. Nucl. 37, 533 (2018). |
Complexity: | 401 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 307.12805404 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 307.12805404 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 126Ų |
Undefined Atom Stereocenter Count: | 4 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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