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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:21:28 UTC

Update Date

2021-09-26 22:51:45 UTC

HMDB ID

HMDB0244176

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dipropyl-8-p-sulfophenylxanthine

Description

1,3-Dipropyl-8-p-sulfophenylxanthine, also known as DPSPX or 1,3-DSPX, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a significant number of articles have been published on 1,3-Dipropyl-8-p-sulfophenylxanthine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dipropyl-8-p-sulfophenylxanthine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dipropyl-8-p-sulfophenylxanthine 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


  Mrv1652309102123212D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.4125    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0244176
     RDKit          3D
1,3-Dipropyl-8-p-sulfophenylxanthine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1215    2.6446   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    2.0766   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.0415    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.2502    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.8173    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    3.0352   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    1.1063    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    1.4289   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.3189    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.2705   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    1.4025   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    1.3527   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    0.1717   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    0.0990   -0.5286 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7855   -1.2393   -1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    1.1970   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    0.4064    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -0.9530   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9071    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.6804    0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.2471    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.8242    0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -2.2391    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -3.0944   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -4.5409    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.0636    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.6112    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    2.6238   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    3.6889   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    1.9879   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    2.7117   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488    1.0612   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    1.5859    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    3.0625    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.3909   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    2.3594   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    2.2346   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    0.1983    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -1.8895    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.8216    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.4262    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -2.5416    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.9647   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.8197   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -5.2345   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -4.6475    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -4.7790    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26  4  1  0
 21  7  2  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 17 38  1  0
 18 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
 25 46  1  0
 25 47  1  0
M  END


  Mrv1652309102123212D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.4125    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244176

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(O)(=O)=O)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)

> <INCHI_KEY>
IWALGNIFYOBRKC-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O5S

> <MOLECULAR_WEIGHT>
392.43

> <EXACT_MASS>
392.115440934

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75168570093525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.16641923921600849

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.117213207514986

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4202830041299848

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3760085994221578

> <JCHEM_POLAR_SURFACE_AREA>
123.67

> <JCHEM_REFRACTIVITY>
109.20379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244176
     RDKit          3D
1,3-Dipropyl-8-p-sulfophenylxanthine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1215    2.6446   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    2.0766   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.0415    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.2502    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.8173    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    3.0352   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    1.1063    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    1.4289   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.3189    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.2705   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    1.4025   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    1.3527   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    0.1717   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    0.0990   -0.5286 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7855   -1.2393   -1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    1.1970   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    0.4064    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -0.9530   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9071    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.6804    0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.2471    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.8242    0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -2.2391    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -3.0944   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -4.5409    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.0636    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.6112    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    2.6238   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    3.6889   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    1.9879   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    2.7117   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488    1.0612   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    1.5859    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    3.0625    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.3909   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    2.3594   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    2.2346   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    0.1983    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -1.8895    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.8216    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.4262    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -2.5416    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.9647   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.8197   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -5.2345   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -4.6475    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -4.7790    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26  4  1  0
 21  7  2  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 17 38  1  0
 18 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
 25 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -8.530   0.770   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0     -10.070   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.530   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.530  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    5                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0244176
HETATM    1  C1  UNL     1      -4.121   2.645  -2.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.960   2.077  -0.911  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.280   2.042   0.413  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.067   1.250   0.447  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.877   1.817   0.182  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.804   3.035  -0.092  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.688   1.106   0.197  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.597   1.429  -0.025  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.330   0.319   0.131  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.793   0.270  -0.031  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.506   1.402  -0.362  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.876   1.353  -0.513  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.590   0.172  -0.339  1.00  0.00           C  
HETATM   14  S1  UNL     1       7.330   0.099  -0.529  1.00  0.00           S  
HETATM   15  O2  UNL     1       7.786  -1.239  -1.010  1.00  0.00           O  
HETATM   16  O3  UNL     1       7.769   1.197  -1.488  1.00  0.00           O  
HETATM   17  O4  UNL     1       8.112   0.406   0.930  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.874  -0.953  -0.009  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.491  -0.907   0.144  1.00  0.00           C  
HETATM   20  N3  UNL     1       0.503  -0.680   0.447  1.00  0.00           N  
HETATM   21  C13 UNL     1      -0.782  -0.247   0.504  1.00  0.00           C  
HETATM   22  N4  UNL     1      -1.967  -0.824   0.770  1.00  0.00           N  
HETATM   23  C14 UNL     1      -1.978  -2.239   1.080  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.142  -3.094  -0.150  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.139  -4.541   0.290  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.075  -0.064   0.735  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.162  -0.611   0.982  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.698   2.624  -2.990  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.861   3.689  -1.783  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.236   1.988  -2.182  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.867   2.712  -0.803  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.349   1.061  -1.174  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.002   1.586   1.143  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.089   3.062   0.796  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.913   2.391  -0.272  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.026   2.359  -0.514  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.438   2.235  -0.772  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.545   0.198   1.710  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.395  -1.889   0.134  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.966  -1.822   0.406  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.859  -2.426   1.732  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.078  -2.542   1.625  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.240  -2.965  -0.808  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.017  -2.820  -0.742  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.878  -5.234  -0.519  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.462  -4.648   1.181  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.161  -4.779   0.675  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    7    8   21   21
CONECT    8    9   35
CONECT    9   10   20   20
CONECT   10   11   11   19
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   18
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   40
CONECT   20   21
CONECT   21   22
CONECT   22   23   26
CONECT   23   24   41   42
CONECT   24   25   43   44
CONECT   25   45   46   47
CONECT   26   27   27
END

HMDB0244176
     RDKit          3D
1,3-Dipropyl-8-p-sulfophenylxanthine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1215    2.6446   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    2.0766   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.0415    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.2502    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.8173    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    3.0352   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    1.1063    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    1.4289   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.3189    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.2705   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    1.4025   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    1.3527   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    0.1717   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    0.0990   -0.5286 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7855   -1.2393   -1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    1.1970   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    0.4064    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -0.9530   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9071    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.6804    0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.2471    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.8242    0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -2.2391    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -3.0944   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -4.5409    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.0636    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.6112    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    2.6238   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    3.6889   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    1.9879   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    2.7117   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488    1.0612   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    1.5859    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    3.0625    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.3909   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    2.3594   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    2.2346   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    0.1983    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -1.8895    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.8216    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.4262    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -2.5416    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.9647   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.8197   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -5.2345   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -4.6475    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -4.7790    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26  4  1  0
 21  7  2  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 17 38  1  0
 18 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
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dipropyl-8-p-sulphophenylxanthine	Generator
1,3-DSPX	HMDB
1,3-Dipropyl-8-(4-sulfophenyl)xanthine	HMDB
1,3-Dipropyl-8-sulfophenylxanthine	HMDB
DPSPX	HMDB
PSPX	HMDB

Chemical Formula

C₁₇H₂₀N₄O₅S

Average Molecular Weight

392.43

Monoisotopic Molecular Weight

392.115440934

IUPAC Name

4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid

Traditional Name

4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(O)(=O)=O)C(=O)N(CCC)C1=O

InChI Identifier

InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)

InChI Key

IWALGNIFYOBRKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

2-phenylimidazole
Xanthine
6-oxopurine
Purinone
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Alkaloid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Pyrimidone
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen 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	1.44	ALOGPS
logP	0.17	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	40.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.098	30932474
DeepCCS	[M-H]-	185.74	30932474
DeepCCS	[M-2H]-	219.745	30932474
DeepCCS	[M+Na]+	194.948	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dipropyl-8-p-sulfophenylxanthine	CCCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(O)(=O)=O)C(=O)N(CCC)C1=O	4534.7	Standard polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine	CCCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(O)(=O)=O)C(=O)N(CCC)C1=O	2231.4	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine	CCCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(O)(=O)=O)C(=O)N(CCC)C1=O	3590.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dipropyl-8-p-sulfophenylxanthine,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3248.4	Semi standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3375.8	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4565.0	Standard polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3387.9	Semi standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3333.3	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4639.0	Standard polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3269.9	Semi standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3388.0	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4209.3	Standard polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3428.4	Semi standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3615.7	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4509.8	Standard polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3553.1	Semi standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3557.2	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4561.8	Standard polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3585.5	Semi standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3884.9	Standard non polar	33892256
1,3-Dipropyl-8-p-sulfophenylxanthine,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4193.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0019000000-aba10003d9cdb4bae169	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine 10V, Positive-QTOF	splash10-0006-0009000000-63309d5eb79aeb7482b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine 20V, Positive-QTOF	splash10-0006-0009000000-da9a577c92e82b7e3c56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine 40V, Positive-QTOF	splash10-00lr-0094000000-0e43d2bc4659e4dce455	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine 10V, Negative-QTOF	splash10-0006-0019000000-5ce2bbc2784154874be6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine 20V, Negative-QTOF	splash10-0007-0019000000-e465fec9d7b702a123d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipropyl-8-p-sulfophenylxanthine 40V, Negative-QTOF	splash10-000x-9176000000-b3bdff7bc2f6ed1fed6c	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

1290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1330

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 1,3-Dipropyl-8-p-sulfophenylxanthine (HMDB0244176)

MOL for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

3D MOL for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

3D SDF for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

3D-SDF for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

PDB for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

3D PDB for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

SMILES for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

INCHI for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

Structure for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

3D Structure for HMDB0244176 (1,3-Dipropyl-8-p-sulfophenylxanthine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra