Marvin  07221314562D          

 17 18  0  0  1  0            999 V2000
    7.6480  -15.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878  -15.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673  -15.0554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3071  -15.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4685  -16.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875  -16.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069  -14.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682  -14.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866  -15.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0088  -15.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465  -15.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7686  -14.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493  -15.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664  -16.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259  -14.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457  -15.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153  -16.9809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  1  0  0  0
  8  2  1  0  0  0  0
  7  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  6  1  1  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 11  9  1  0  0  0  0
  9 14  1  6  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 11 15  1  1  0  0  0
 16 15  1  0  0  0  0
M  END
> <ID>
CHEBI:74843

> <NAME>
ancitabine hydrochloride

> <DEFINITION>
A hydrochloride salt resulting from the reaction of equimolar amounts of ancitabine and hydrogen chloride.

> <STAR>
3

> <SYNONYM>
cyclocytidine hydrochloride; Cyclocytidine; ancitabine HCl; 2,2'-O-cyclocytidine hydrochloride; 2,2'-cyclocytidine monohydrochloride; 2,2'-cyclocytidine hydrochloride; 2,2'-anhydrocytidine hydrochloride; 2,2'-anhydrocytarabine hydrochloride; 2,2'-anhydroaracytidine hydrochloride; 2,2'-anhydroarabinosylcytosine hydrochloride; 2,2'-anhydro-1-beta-D-arabinofuranosylcytosine hydrochloride; 2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine hydrochloride; 2,2'-anhydro-(1-beta-D-arabinofuranosylcytosine) hydrochloride

> <IUPAC_NAME>
(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride

> <FORMULA>
C9H12ClN3O4

> <MASS>
261.66200

> <MONOISOTOPIC_MASS>
261.05163

> <CHARGE>
0

> <SMILES>
Cl.OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O

> <INCHI>
InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1

> <INCHIKEY>
KZOWNALBTMILAP-JBMRGDGGSA-N

> <CAS_REGISTRY_NUMBER>
10212-25-6

> <REAXYS_REGISTRY_NUMBER>
4166706

> <CHEMIDPLUS>
10212-25-6

> <KEGG_COMPOUND_ACCESSION>
C13112

> <KEGG_DRUG_ACCESSION>
D01651

$$$$