Marvin  08021212102D          

 28 30  0  0  1  0            999 V2000
    9.0625   -4.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625   -5.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -5.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062   -5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062   -4.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -4.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2900   -5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437   -4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2900   -4.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762   -7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -8.2254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6500   -9.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -6.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -9.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375  -10.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625  -10.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -9.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1975   -7.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0225   -7.4829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475   -7.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0225   -6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0225   -8.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <ID>
CHEBI:66917

> <NAME>
ruxolitinib phosphate

> <DEFINITION>
A phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis.

> <STAR>
3

> <IUPAC_NAME>
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile phosphate

> <BRAND_NAME>
Jakafi

> <FORMULA>
C17H21N6O4P; C17H18N6.H3PO4

> <MASS>
404.36020

> <MONOISOTOPIC_MASS>
404.13619

> <CHARGE>
0

> <SMILES>
OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12

> <INCHI>
InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1

> <INCHIKEY>
JFMWPOCYMYGEDM-XFULWGLBSA-N

> <CAS_REGISTRY_NUMBER>
1092939-17-7

> <REAXYS_REGISTRY_NUMBER>
18762556

> <CHEMIDPLUS>
1092939-17-7

> <KEGG_DRUG_ACCESSION>
D09960

> <PUBMED_CITATION>
22209716; 22469651; 22474318; 22544377

$$$$