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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:01:33 UTC

Update Date

2021-09-26 23:16:59 UTC

HMDB ID

HMDB0259448

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-

Description

8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-, also known as 7-but-2-ynyl-9-(6-methoxy-pyridin-3-yl)-6-piperazin-1-yl-7,9-dihydro-purin-8-one, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on 8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8h-purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122100012D          

 28 31  0  0  0  0            999 V2000
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0259448
     RDKit          3D
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-pipe...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.7989   -4.6882    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -3.3095    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.1817    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.8047    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.1961    1.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.2416    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.7653    2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.3787    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.5830   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.8390   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    2.0047   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    0.9239   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    1.1095   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.0234   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.2891   -0.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.4657   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.8164   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.4765   -1.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.7947   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.4473   -1.7777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.7703   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.4832   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.3519    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.9859    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.2588   -0.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.1723   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.6873   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4561    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -5.1701    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -5.2614    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -4.7301   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.2652    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.9420    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    2.6668   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    3.0101   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -0.1198   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.9502   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.0547   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -1.4591    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    2.3248   -3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.1400    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.7778    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    3.0193   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    2.1247    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    1.5438   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -0.4138    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505   -0.6590   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -1.3982    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.1483   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
 28  5  1  0
 16  9  1  0
 28 17  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END

  Mrv1652309122100012D          

 28 31  0  0  0  0            999 V2000
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259448

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=C(C=C1)N1C(=O)N(CC#CC)C2=C1N=CN=C2N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)22-13-23-18(16)26(19(25)27)14-5-6-15(28-2)21-12-14/h5-6,12-13,20H,7-11H2,1-2H3

> <INCHI_KEY>
DKHHDEIZLVCHEA-UHFFFAOYSA-N

> <FORMULA>
C19H21N7O2

> <MOLECULAR_WEIGHT>
379.424

> <EXACT_MASS>
379.175672944

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.632817194125565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(but-2-yn-1-yl)-9-(6-methoxypyridin-3-yl)-6-(piperazin-1-yl)-8,9-dihydro-7H-purin-8-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
2.014513774666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.708668206910817

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
106.18030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(but-2-yn-1-yl)-9-(6-methoxypyridin-3-yl)-6-(piperazin-1-yl)purin-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259448
     RDKit          3D
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-pipe...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.7989   -4.6882    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -3.3095    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.1817    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.8047    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.1961    1.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.2416    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.7653    2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.3787    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.5830   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.8390   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    2.0047   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    0.9239   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    1.1095   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.0234   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.2891   -0.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.4657   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.8164   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.4765   -1.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.7947   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.4473   -1.7777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.7703   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.4832   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.3519    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.9859    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.2588   -0.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.1723   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.6873   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4561    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -5.1701    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -5.2614    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -4.7301   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.2652    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.9420    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    2.6668   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    3.0101   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -0.1198   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.9502   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.0547   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -1.4591    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    2.3248   -3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.1400    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.7778    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    3.0193   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    2.1247    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    1.5438   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -0.4138    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505   -0.6590   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -1.3982    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.1483   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
 28  5  1  0
 16  9  1  0
 28 17  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.263  -4.974   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.756  -4.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530  -7.463   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.726   3.192   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.171   5.802   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.141   6.946   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    7   19   21                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0259448
HETATM    1  C1  UNL     1      -1.799  -4.688   0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.543  -3.310   1.278  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.317  -2.182   1.649  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.061  -0.805   2.094  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.195  -0.196   1.141  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.160  -0.242   1.259  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.835  -0.765   2.176  1.00  0.00           O  
HETATM    8  N2  UNL     1       1.703   0.379   0.211  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.078   0.583  -0.099  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.592   1.839  -0.380  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.930   2.005  -0.677  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.780   0.924  -0.699  1.00  0.00           C  
HETATM   13  O2  UNL     1       7.115   1.110  -0.999  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.962  -0.023  -1.013  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.279  -0.289  -0.427  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.977  -0.466  -0.136  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.682   0.816  -0.569  1.00  0.00           C  
HETATM   18  N4  UNL     1       0.645   1.476  -1.735  1.00  0.00           N  
HETATM   19  C13 UNL     1      -0.492   1.795  -2.344  1.00  0.00           C  
HETATM   20  N5  UNL     1      -1.649   1.447  -1.778  1.00  0.00           N  
HETATM   21  C14 UNL     1      -1.730   0.770  -0.585  1.00  0.00           C  
HETATM   22  N6  UNL     1      -2.964   0.483  -0.021  1.00  0.00           N  
HETATM   23  C15 UNL     1      -3.566   1.352   0.954  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.777   1.986   0.301  1.00  0.00           C  
HETATM   25  N7  UNL     1      -5.128   1.259  -0.867  1.00  0.00           N  
HETATM   26  C17 UNL     1      -5.144  -0.172  -0.645  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.718  -0.687  -0.406  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.540   0.456   0.016  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.522  -5.170   1.523  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.828  -5.261   0.807  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.224  -4.730  -0.182  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.934  -0.265   2.418  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.457  -0.942   3.055  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.901   2.667  -0.354  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.320   3.010  -0.897  1.00  0.00           H  
HETATM   36  H8  UNL     1       8.547  -0.120  -0.079  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.362  -0.950  -1.111  1.00  0.00           H  
HETATM   38  H10 UNL     1       8.597   0.055  -1.906  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.568  -1.459   0.087  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.462   2.325  -3.279  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.870   2.140   1.306  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.963   0.778   1.843  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.464   3.019  -0.033  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.610   2.125   1.019  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.592   1.544  -1.689  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.785  -0.414   0.206  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.551  -0.659  -1.547  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.794  -1.398   0.427  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.354  -1.148  -1.340  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5   32   33
CONECT    5    6   28
CONECT    6    7    7    8
CONECT    8    9   17
CONECT    9   10   10   16
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   15
CONECT   13   14
CONECT   14   36   37   38
CONECT   15   16   16
CONECT   16   39
CONECT   17   18   18   28
CONECT   18   19
CONECT   19   20   20   40
CONECT   20   21
CONECT   21   22   28   28
CONECT   22   23   27
CONECT   23   24   41   42
CONECT   24   25   43   44
CONECT   25   26   45
CONECT   26   27   46   47
CONECT   27   48   49
END

HMDB0259448
     RDKit          3D
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-pipe...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.7989   -4.6882    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -3.3095    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.1817    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.8047    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.1961    1.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.2416    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.7653    2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.3787    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.5830   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.8390   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    2.0047   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    0.9239   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    1.1095   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.0234   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.2891   -0.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.4657   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.8164   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.4765   -1.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.7947   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.4473   -1.7777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.7703   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.4832   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.3519    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.9859    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.2588   -0.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.1723   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.6873   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4561    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -5.1701    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -5.2614    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -4.7301   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.2652    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.9420    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    2.6668   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    3.0101   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -0.1198   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.9502   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.0547   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -1.4591    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    2.3248   -3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.1400    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.7778    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    3.0193   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    2.1247    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    1.5438   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -0.4138    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505   -0.6590   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -1.3982    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.1483   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-But-2-ynyl-9-(6-methoxy-pyridin-3-yl)-6-piperazin-1-yl-7,9-dihydro-purin-8-one	HMDB

Chemical Formula

C₁₉H₂₁N₇O₂

Average Molecular Weight

379.424

Monoisotopic Molecular Weight

379.175672944

IUPAC Name

7-(but-2-yn-1-yl)-9-(6-methoxypyridin-3-yl)-6-(piperazin-1-yl)-8,9-dihydro-7H-purin-8-one

Traditional Name

7-(but-2-yn-1-yl)-9-(6-methoxypyridin-3-yl)-6-(piperazin-1-yl)purin-8-one

CAS Registry Number

Not Available

SMILES

COC1=NC=C(C=C1)N1C(=O)N(CC#CC)C2=C1N=CN=C2N1CCNCC1

InChI Identifier

InChI=1S/C19H21N7O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)22-13-23-18(16)26(19(25)27)14-5-6-15(28-2)21-12-14/h5-6,12-13,20H,7-11H2,1-2H3

InChI Key

DKHHDEIZLVCHEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
6-alkylaminopurine
6-aminopurine
Purinone
Imidazopyrimidine
Purine
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
N-substituted imidazole
Pyridine
Pyrimidine
Imidolactam
Heteroaromatic compound
Imidazole
Azole
Urea
Azacycle
Ether
Secondary aliphatic amine
Secondary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	2.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	40.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.286	30932474
DeepCCS	[M-H]-	176.691	30932474
DeepCCS	[M-2H]-	211.349	30932474
DeepCCS	[M+Na]+	186.533	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-	COC1=NC=C(C=C1)N1C(=O)N(CC#CC)C2=C1N=CN=C2N1CCNCC1	3751.6	Standard polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-	COC1=NC=C(C=C1)N1C(=O)N(CC#CC)C2=C1N=CN=C2N1CCNCC1	3215.0	Standard non polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-	COC1=NC=C(C=C1)N1C(=O)N(CC#CC)C2=C1N=CN=C2N1CCNCC1	3412.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-,1TMS,isomer #1	CC#CCN1C(=O)N(C2=CC=C(OC)N=C2)C2=NC=NC(N3CCN([Si](C)(C)C)CC3)=C21	3587.6	Semi standard non polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-,1TMS,isomer #1	CC#CCN1C(=O)N(C2=CC=C(OC)N=C2)C2=NC=NC(N3CCN([Si](C)(C)C)CC3)=C21	3354.2	Standard non polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-,1TMS,isomer #1	CC#CCN1C(=O)N(C2=CC=C(OC)N=C2)C2=NC=NC(N3CCN([Si](C)(C)C)CC3)=C21	4934.4	Standard polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-,1TBDMS,isomer #1	CC#CCN1C(=O)N(C2=CC=C(OC)N=C2)C2=NC=NC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3828.3	Semi standard non polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-,1TBDMS,isomer #1	CC#CCN1C(=O)N(C2=CC=C(OC)N=C2)C2=NC=NC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3521.5	Standard non polar	33892256
8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-,1TBDMS,isomer #1	CC#CCN1C(=O)N(C2=CC=C(OC)N=C2)C2=NC=NC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	5038.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-2149000000-f46aa7c8097b5ebbc36a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13080564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15605089

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)- (HMDB0259448)

MOL for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

3D MOL for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

3D SDF for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

3D-SDF for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

PDB for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

3D PDB for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

SMILES for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

INCHI for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

Structure for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

3D Structure for HMDB0259448 (8H-Purin-8-one, 7-(2-butynyl)-7,9-dihydro-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra