Mrv0541 09051413252D          

 18 19  0  0  0  0            999 V2000
    2.8150   -1.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <ID>
CHEBI:465284

> <NAME>
ganciclovir

> <DEFINITION>
An oxopurine that is  guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42659; CHEBI:5273

> <SYNONYM>
gancyclovir; ganciclovirum; Ganciclovir; GA2; 9-[(1,3-dihydroxy-2-propoxy)methyl]guanine; 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE; 9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine; 2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone; 2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one; 2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol; 2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one; 2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one; 2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol

> <IUPAC_NAME>
2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one

> <INN>
ganciclovir

> <FORMULA>
C9H13N5O4

> <MASS>
255.23060

> <MONOISOTOPIC_MASS>
255.09675

> <CHARGE>
0

> <SMILES>
Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1

> <INCHI>
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

> <INCHIKEY>
IRSCQMHQWWYFCW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3654487

> <CAS_REGISTRY_NUMBER>
82410-32-0

> <REAXYS_REGISTRY_NUMBER>
3654487

> <CHEMIDPLUS>
82410-32-0

> <DRUGBANK_ACCESSION>
DB01004

> <KEGG_DRUG_ACCESSION>
D00333

> <LINCS_ACCESSION>
LSM-5382

> <PDBECHEM_ACCESSION>
GA2

> <WIKIPEDIA_ACCESSION>
Ganciclovir

> <PUBMED_CITATION>
10197958; 10377226; 10411487; 10447945; 10560739; 10691698; 10882370; 10882372; 10882374; 10882375; 10888336; 10966740; 10966745; 10999475; 11229780; 11262090; 11412988; 11454465; 11472207; 11495586; 11585457; 11677126; 11708924; 11708929; 11754587; 11814776; 11858989; 11985471; 12408716; 12459010; 12723951; 1310744; 1319491; 1323678; 14521407; 14584954; 14643328; 14643358; 14736238; 15027877; 15081019; 15481985; 15509173; 15509174; 15509175; 15509176; 15615545; 15634003; 15658858; 15658861; 15658873; 15689173; 15745823; 15801851; 16134946; 16392791; 16392824; 16420056; 16480257; 1652016; 16759112; 16814545; 17004726; 17043128; 17092728; 17161946; 17181158; 17181162; 17188402; 17239594; 17298047; 17329103; 17402726; 17434304; 17438061; 17513108; 17518459; 17539622; 17622128; 17672445; 17869124; 17948980; 17960926; 18082410; 1849998; 2157013; 2160539; 2163453; 2163454; 2165163; 2175356; 2329551; 2329561; 2391689; 2500527; 2544723; 2822928; 2826784; 2840500; 2842505; 2846837; 2848125; 2913300; 2989523; 2993615; 3009811; 3016263; 3871860; 7562929; 7562946; 7562947; 7752205; 7877148; 7932543; 8071942; 8176714; 8254613; 8394933; 8632412; 8709116; 8765514; 8784444; 8784445; 8941388; 9046339; 9057866; 9057867; 9057868; 9216836; 9438017; 9548814; 9575044; 9836613; 9836626; 9871553; 9925738; 9934470; 9934471

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