Marvin  06090815342D          

 17 19  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
  1  3  1  0  0  0  0
  3  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <ID>
CHEBI:29022

> <NAME>
N-benzyladenine

> <DEFINITION>
A member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42414; CHEBI:2173; CHEBI:21881

> <SYNONYM>
N6-Benzyladenine; N(6)-(benzylamino)purine; N-Benzyladenine; N-BENZYL-9H-PURIN-6-AMINE; Cytokinin B; benzyladenine; BAP; 6-Benzylaminopurine; 6-BAP; 6-[(phenylmethyl)amino]-9H-purine; 6-(benzylamino)purine

> <IUPAC_NAME>
N-benzyl-9H-purin-6-amine

> <FORMULA>
C12H11N5

> <MASS>
225.24944

> <MONOISOTOPIC_MASS>
225.10145

> <CHARGE>
0

> <SMILES>
C(Nc1ncnc2[nH]cnc12)c1ccccc1

> <INCHI>
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

> <INCHIKEY>
NWBJYWHLCVSVIJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
616790

> <CAS_REGISTRY_NUMBER>
1214-39-7

> <GMELIN_REGISTRY_NUMBER>
145502

> <REAXYS_REGISTRY_NUMBER>
616790

> <CHEMIDPLUS>
1214-39-7

> <KEGG_COMPOUND_ACCESSION>
C11263

> <KNAPSACK_ACCESSION>
C00000092

> <LINCS_ACCESSION>
LSM-3396

> <METACYC_ACCESSION>
CPD-4604

> <NIST_CHEMISTRY_WEBBOOK>
1214-39-7

> <PDBECHEM_ACCESSION>
EMU

> <WIKIPEDIA_ACCESSION>
6-Benzylaminopurine

> <PUBMED_CITATION>
16691305; 23043692; 24579378

$$$$