Mrv0541 02111416292D          

 18 20  0  0  0  0            999 V2000
    6.0925    1.6396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915    0.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915   -0.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -1.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3615   -2.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464   -2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5914   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -2.5426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2985   -3.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311   -1.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2985   -1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <ID>
CHEBI:17319

> <NAME>
5'-deoxyadenosine

> <DEFINITION>
A 5'-deoxyribonucleoside compound having adenosine as the nucleobase.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40099; CHEBI:1960; CHEBI:12061; CHEBI:20493

> <SYNONYM>
5'-deoxyadenosine; 5'-DEOXYADENOSINE; 5'-Deoxyadenosine

> <IUPAC_NAME>
5'-deoxyadenosine

> <FORMULA>
C10H13N5O3; C10H13N5O3

> <MASS>
251.24190

> <MONOISOTOPIC_MASS>
251.10184

> <CHARGE>
0

> <SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

> <INCHI>
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHIKEY>
XGYIMTFOTBMPFP-KQYNXXCUSA-N

> <CAS_REGISTRY_NUMBER>
4754-39-6

> <REAXYS_REGISTRY_NUMBER>
91536

> <CHEMIDPLUS>
4754-39-6

> <KEGG_COMPOUND_ACCESSION>
C05198

> <METACYC_ACCESSION>
CH33ADO

> <PDBECHEM_ACCESSION>
5AD

> <PUBMED_CITATION>
15116424; 23615610

$$$$