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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:08 UTC

Update Date

2021-09-26 23:07:16 UTC

HMDB ID

HMDB0253808

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-

Description

1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-, also known as KMUP 1 or KMUP1 CPD, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- 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

  Mrv1652309112114402D          

 28 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    4.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    6.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    5.6161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0253808
     RDKit          3D
1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydr...
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9261   -2.7688   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.3644    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.8289    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.5725    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.5313    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    1.3117    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.5541    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.5421    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.2807    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.8117    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.9245   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.4565   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.9008   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -0.9804    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.0626   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.4185    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -0.4736   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -0.8181   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -1.1227    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -1.0684    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.7224    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.6703    2.9058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    1.2280   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.2093   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.7498    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.6168    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -0.5619    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.0639    0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -3.2596    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -3.2343   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -2.8964   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    3.4122    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.2368    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.4335    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.3330   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.9686   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.4834   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -1.4301   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -2.0228    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.6875    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.2348   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -0.8519   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371   -1.3857    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837   -1.2970    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.0190    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.4310   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.8298   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.2782   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    1.9375   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.0432    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    2.5159    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  2  1  0
  9  5  1  0
 24 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

  Mrv1652309112114402D          

 28 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    4.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    6.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    5.6161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253808

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(N(CCN3CCN(CC3)C3=CC=CC=C3Cl)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3

> <INCHI_KEY>
NIDVDYQCGWISJZ-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN6O2

> <MOLECULAR_WEIGHT>
402.88

> <EXACT_MASS>
402.1571017

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63113542125835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8152833949999991

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.897593161899544

> <JCHEM_POLAR_SURFACE_AREA>
64.92

> <JCHEM_REFRACTIVITY>
109.2037

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253808
     RDKit          3D
1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydr...
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9261   -2.7688   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.3644    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.8289    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.5725    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.5313    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    1.3117    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.5541    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.5421    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.2807    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.8117    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.9245   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.4565   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.9008   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -0.9804    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.0626   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.4185    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -0.4736   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -0.8181   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -1.1227    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -1.0684    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.7224    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.6703    2.9058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    1.2280   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.2093   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.7498    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.6168    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -0.5619    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.0639    0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -3.2596    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -3.2343   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -2.8964   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    3.4122    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.2368    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.4335    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.3330   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.9686   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.4834   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -1.4301   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -2.0228    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.6875    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.2348   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -0.8519   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371   -1.3857    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837   -1.2970    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.0190    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.4310   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.8298   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.2782   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    1.9375   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.0432    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    2.5159    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  2  1  0
  9  5  1  0
 24 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.923   5.265   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.429   5.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.905   7.050   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.875   8.195   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.368   7.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.892   6.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.350   9.659   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.857   9.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.333  11.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.302  12.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.796  12.268   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.320  10.804   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -2.814  10.483   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    4   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0253808
HETATM    1  C1  UNL     1       4.926  -2.769  -0.025  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.724  -1.364   0.254  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.498  -0.829   0.311  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.505  -1.572   0.115  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.310   0.531   0.582  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.420   1.312   0.790  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.987   2.554   1.029  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.641   2.542   0.970  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.205   1.281   0.691  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.858   0.812   0.537  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.374   0.925  -0.916  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.931   0.457  -0.985  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.242  -0.901  -0.804  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.325  -0.980   0.285  1.00  0.00           C  
HETATM   15  N5  UNL     1      -3.416  -0.063  -0.005  1.00  0.00           N  
HETATM   16  C10 UNL     1      -4.755  -0.418   0.317  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.744  -0.474  -0.669  1.00  0.00           C  
HETATM   18  C12 UNL     1      -7.035  -0.818  -0.353  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.410  -1.123   0.944  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.435  -1.068   1.916  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.126  -0.722   1.614  1.00  0.00           C  
HETATM   22 CL1  UNL     1      -3.926  -0.670   2.906  1.00  0.00          CL  
HETATM   23  C16 UNL     1      -3.187   1.228  -0.628  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.970   1.209  -1.529  1.00  0.00           C  
HETATM   25  N6  UNL     1       5.630   0.750   0.727  1.00  0.00           N  
HETATM   26  C18 UNL     1       6.792   1.617   0.955  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.779  -0.562   0.464  1.00  0.00           C  
HETATM   28  O2  UNL     1       6.925  -1.064   0.410  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.173  -3.260   0.950  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.049  -3.234  -0.512  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.773  -2.896  -0.752  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.022   3.412   1.124  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.725  -0.237   0.853  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.224   1.433   1.202  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.092   0.333  -1.563  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.455   1.969  -1.291  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.372  -1.483  -0.383  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.596  -1.430  -1.714  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.687  -2.023   0.274  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.813  -0.687   1.219  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.447  -0.235  -1.679  1.00  0.00           H  
HETATM   42  H14 UNL     1      -7.778  -0.852  -1.142  1.00  0.00           H  
HETATM   43  H15 UNL     1      -8.437  -1.386   1.130  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.684  -1.297   2.938  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.095   2.019   0.131  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.058   1.431  -1.285  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.268   0.830  -2.539  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.647   2.278  -1.634  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.220   1.937  -0.003  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.570   1.043   1.521  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.510   2.516   1.512  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   27
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   25
CONECT    7    8    8
CONECT    8    9   32
CONECT    9   10
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   24
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   23
CONECT   16   17   17   21
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22
CONECT   23   24   45   46
CONECT   24   47   48
CONECT   25   26   27
CONECT   26   49   50   51
CONECT   27   28   28
END

HMDB0253808
     RDKit          3D
1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydr...
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9261   -2.7688   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.3644    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.8289    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.5725    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.5313    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    1.3117    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.5541    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.5421    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.2807    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.8117    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.9245   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.4565   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.9008   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -0.9804    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.0626   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.4185    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -0.4736   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -0.8181   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -1.1227    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -1.0684    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.7224    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.6703    2.9058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    1.2280   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.2093   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.7498    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.6168    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -0.5619    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.0639    0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -3.2596    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -3.2343   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -2.8964   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    3.4122    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.2368    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.4335    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.3330   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.9686   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.4834   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -1.4301   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -2.0228    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.6875    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.2348   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -0.8519   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371   -1.3857    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837   -1.2970    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.0190    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.4310   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.8298   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.2782   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    1.9375   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.0432    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    2.5159    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  2  1  0
  9  5  1  0
 24 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
KMUP 1	HMDB
KMUP1 CPD	HMDB

Chemical Formula

C₁₉H₂₃ClN₆O₂

Average Molecular Weight

402.88

Monoisotopic Molecular Weight

402.1571017

IUPAC Name

7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethylpurine-2,6-dione

CAS Registry Number

Not Available

SMILES

CN1C2=C(N(CCN3CCN(CC3)C3=CC=CC=C3Cl)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3

InChI Key

NIDVDYQCGWISJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Xanthine
6-oxopurine
Purinone
Imidazopyrimidine
Purine
Alkaloid or derivatives
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Chlorobenzene
Halobenzene
Pyrimidone
N-alkylpiperazine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Benzenoid
Heteroaromatic compound
Azole
Vinylogous amide
Imidazole
Urea
Tertiary aliphatic amine
Tertiary amine
Lactam
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
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	2.06	ALOGPS
logP	1.82	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	6.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	42.63 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]+	193.535	30932474
DeepCCS	[M-H]-	190.985	30932474
DeepCCS	[M-2H]-	225.468	30932474
DeepCCS	[M+Na]+	201.515	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.3	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-	CN1C2=C(N(CCN3CCN(CC3)C3=CC=CC=C3Cl)C=N2)C(=O)N(C)C1=O	4006.5	Standard polar	33892256
1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-	CN1C2=C(N(CCN3CCN(CC3)C3=CC=CC=C3Cl)C=N2)C(=O)N(C)C1=O	3332.1	Standard non polar	33892256
1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-	CN1C2=C(N(CCN3CCN(CC3)C3=CC=CC=C3Cl)C=N2)C(=O)N(C)C1=O	3622.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4s-0669000000-9658d569c55bbc544540	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- 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

8629180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10453764

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 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- (HMDB0253808)

MOL for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

3D MOL for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

3D SDF for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

3D-SDF for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

PDB for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

3D PDB for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

SMILES for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

INCHI for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

Structure for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

3D Structure for HMDB0253808 (1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra