Marvin  11041014322D          

 18 19  0  0  0  0            999 V2000
    7.5651   -4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128   -5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871   -5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7480   -6.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394   -5.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384   -6.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032   -3.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -3.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032   -2.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -2.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -3.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898   -1.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 13 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 16 15  1  0  0  0  0
  9  1  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
> <ID>
CHEBI:7956

> <NAME>
penciclovir

> <DEFINITION>
A member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44870

> <SYNONYM>
PE2; PCV; 9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine; 9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine; 9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine; 9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine

> <IUPAC_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one

> <INN>
penciclovirum; penciclovir; penciclovir; penciclovir

> <FORMULA>
C10H15N5O3

> <MASS>
253.25780

> <MONOISOTOPIC_MASS>
253.11749

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

> <INCHIKEY>
JNTOCHDNEULJHD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
39809-25-1

> <REAXYS_REGISTRY_NUMBER>
4501039

> <CHEMIDPLUS>
39809-25-1

> <DRUGBANK_ACCESSION>
DB00299

> <KEGG_COMPOUND_ACCESSION>
C07417

> <KEGG_DRUG_ACCESSION>
D05407

> <LINCS_ACCESSION>
LSM-5587

> <PDBECHEM_ACCESSION>
PE2

> <WIKIPEDIA_ACCESSION>
Penciclovir

> <PUBMED_CITATION>
3040998

$$$$