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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:10:56 UTC

Update Date

2021-09-26 22:55:01 UTC

HMDB ID

HMDB0246146

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine

Description

2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7h-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 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


  Mrv1652309112101112D          

 29 33  0  0  0  0            999 V2000
    8.5782    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    3.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.0951    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  2  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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

HMDB0246146
     RDKit          3D
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazol...
 48 52  0  0  0  0  0  0  0  0999 V2000
    8.3139    0.5678    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4022    1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.0781    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -0.1100   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -0.4300   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -0.5768   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -0.9219   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.3435   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.1710   -2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.5188   -2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.8055   -2.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -2.0447   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.8219   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.0955   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.4000   -1.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    1.7809   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.1527   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.8759    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    0.9530    0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -0.2944    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.6429    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    0.2458    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -0.5025    3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281   -1.8247    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324   -1.8593    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.1169    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.4106   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.3868    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.0662    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220    1.0253    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -0.4164    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.2880    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.0043   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.5792   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.5125   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.5285   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.8746   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0122   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    1.2092   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.3231   -3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -3.0157   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    3.5271    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    3.8014   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058    1.3050    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268   -0.2010    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916   -2.7033    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.4896    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.0841    2.5280 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 14 10  1  0
 27 18  1  0
 27 13  1  0
 25 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 17 42  1  0
 17 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
M  END


  Mrv1652309112101112D          

 29 33  0  0  0  0            999 V2000
    8.5782    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    3.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.0951    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  2  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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246146

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)

> <INCHI_KEY>
AEULVFLPCJOBCE-UHFFFAOYSA-N

> <FORMULA>
C20H19N7O2

> <MOLECULAR_WEIGHT>
389.419

> <EXACT_MASS>
389.16002288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.127398891148424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.4362272709999995

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.847459787017456

> <JCHEM_PKA_STRONGEST_BASIC>
1.4351897529896784

> <JCHEM_POLAR_SURFACE_AREA>
109.28999999999999

> <JCHEM_REFRACTIVITY>
140.53889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246146
     RDKit          3D
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazol...
 48 52  0  0  0  0  0  0  0  0999 V2000
    8.3139    0.5678    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4022    1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.0781    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -0.1100   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -0.4300   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -0.5768   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -0.9219   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.3435   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.1710   -2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.5188   -2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.8055   -2.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -2.0447   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.8219   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.0955   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.4000   -1.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    1.7809   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.1527   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.8759    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    0.9530    0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -0.2944    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.6429    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    0.2458    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -0.5025    3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281   -1.8247    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324   -1.8593    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.1169    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.4106   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.3868    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.0662    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220    1.0253    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -0.4164    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.2880    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.0043   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.5792   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.5125   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.5285   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.8746   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0122   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    1.2092   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.3231   -3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -3.0157   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    3.5271    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    3.8014   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058    1.3050    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268   -0.2010    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916   -2.7033    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.4896    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.0841    2.5280 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 14 10  1  0
 27 18  1  0
 27 13  1  0
 25 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 17 42  1  0
 17 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  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      16.013   4.431   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.868   3.401   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.403   3.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.259   2.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.794   3.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.474   4.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.619   5.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.083   5.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   5.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.865   4.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.401   4.750   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.256   3.719   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.750   4.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.980   2.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.010   1.561   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.417   2.188   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.440   2.706   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.409   1.561   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.998   2.188   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.837   3.719   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.670   4.040   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.440   5.373   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.980   5.373   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.670   6.707   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.331   1.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.492  -0.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.999  -0.434   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.769   0.900   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.738   2.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   14   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   13                                                       
CONECT   24   22                                                            
CONECT   25   19   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0246146
HETATM    1  C1  UNL     1       8.314   0.568   1.214  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.018   0.402   1.697  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.926   0.078   0.892  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.029  -0.110  -0.470  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.925  -0.430  -1.234  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.669  -0.577  -0.675  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.473  -0.922  -1.494  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.849   0.343  -1.957  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.625   0.171  -2.800  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.445  -0.519  -2.159  1.00  0.00           N  
HETATM   11  N2  UNL     1      -0.719  -1.806  -2.124  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.824  -2.045  -1.407  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.277  -0.822  -0.961  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.401   0.096  -1.445  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.646   1.400  -1.129  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.695   1.781  -0.379  1.00  0.00           C  
HETATM   17  N4  UNL     1      -2.894   3.153  -0.087  1.00  0.00           N  
HETATM   18  N5  UNL     1      -3.585   0.876   0.116  1.00  0.00           N  
HETATM   19  N6  UNL     1      -4.676   0.953   0.859  1.00  0.00           N  
HETATM   20  C13 UNL     1      -5.181  -0.294   1.055  1.00  0.00           C  
HETATM   21  C14 UNL     1      -6.375  -0.643   1.819  1.00  0.00           C  
HETATM   22  C15 UNL     1      -7.194   0.246   2.472  1.00  0.00           C  
HETATM   23  C16 UNL     1      -8.199  -0.503   3.063  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.928  -1.825   2.728  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.832  -1.859   1.986  1.00  0.00           O  
HETATM   26  N7  UNL     1      -4.342  -1.117   0.395  1.00  0.00           N  
HETATM   27  C18 UNL     1      -3.351  -0.411  -0.190  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.573  -0.387   0.688  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.677  -0.066   1.457  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.922   1.025   2.027  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.722  -0.416   0.913  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.265   1.288   0.351  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.011   0.004  -0.909  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.007  -0.579  -2.314  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.863  -1.513  -2.362  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.816  -1.529  -0.848  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.607   0.875  -2.599  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.691   1.012  -1.089  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.290   1.209  -3.088  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.863  -0.323  -3.762  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.254  -3.016  -1.229  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.528   3.527   0.805  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.389   3.801  -0.726  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.106   1.305   2.536  1.00  0.00           H  
HETATM   45  H16 UNL     1      -9.027  -0.201   3.655  1.00  0.00           H  
HETATM   46  H17 UNL     1      -8.492  -2.703   3.006  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.615  -0.490   1.175  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.609   0.084   2.528  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   28
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   14
CONECT   11   12   12
CONECT   12   13   41
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   42   43
CONECT   18   19   27
CONECT   19   20   20
CONECT   20   21   26
CONECT   21   22   22   25
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   25   46
CONECT   26   27   27
CONECT   28   29   29   47
CONECT   29   48
END

HMDB0246146
     RDKit          3D
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazol...
 48 52  0  0  0  0  0  0  0  0999 V2000
    8.3139    0.5678    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4022    1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.0781    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -0.1100   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -0.4300   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -0.5768   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -0.9219   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.3435   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.1710   -2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.5188   -2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.8055   -2.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -2.0447   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.8219   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.0955   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.4000   -1.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    1.7809   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.1527   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.8759    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    0.9530    0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -0.2944    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.6429    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    0.2458    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -0.5025    3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281   -1.8247    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324   -1.8593    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.1169    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.4106   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.3868    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.0662    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220    1.0253    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -0.4164    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.2880    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.0043   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.5792   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.5125   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.5285   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.8746   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0122   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    1.2092   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.3231   -3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -3.0157   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    3.5271    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    3.8014   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058    1.3050    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268   -0.2010    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916   -2.7033    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.4896    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.0841    2.5280 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 14 10  1  0
 27 18  1  0
 27 13  1  0
 25 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 17 42  1  0
 17 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Amino-7-(3-(4-methoxyphenyl)propyl)-2-(2-furyl)pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine	HMDB

Chemical Formula

C₂₀H₁₉N₇O₂

Average Molecular Weight

389.419

Monoisotopic Molecular Weight

389.16002288

IUPAC Name

4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

Traditional Name

4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1

InChI Identifier

InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)

InChI Key

AEULVFLPCJOBCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

Not Available

Direct Parent

Triazolopyrimidines

Alternative Parents

Substituents

Pyrazolo[3,4-d]pyrimidine
Pyrazolopyrimidine
Triazolopyrimidine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
1,2,4-triazole
Triazole
Furan
Heteroaromatic compound
Pyrazole
Azole
Oxacycle
Ether
Azacycle
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
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)

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	3.08	ALOGPS
logP	3.44	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	19.85	ChemAxon
pKa (Strongest Basic)	1.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.54 m³·mol⁻¹	ChemAxon
Polarizability	42.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	224.71	30932474
DeepCCS	[M+Na]+	199.939	30932474
AllCCS	[M+H]+	193.8	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	193.1	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine	COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1	4414.0	Standard polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine	COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1	3565.1	Standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine	COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1	3823.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	3856.4	Semi standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	3641.1	Standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	5270.9	Standard polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	3770.4	Semi standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	3721.6	Standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	4849.1	Standard polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TBDMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	4008.8	Semi standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TBDMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	3811.0	Standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TBDMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	5234.0	Standard polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TBDMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	4052.2	Semi standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TBDMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	4028.2	Standard non polar	33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TBDMS,isomer #1	COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C1	4814.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-2982000000-b612b93a82a3eefce2c8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 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 - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 10V, Positive-QTOF	splash10-0006-0009000000-3914e489c7d1ca6eb428	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 20V, Positive-QTOF	splash10-0006-0009000000-9af0e2387b178814031d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 40V, Positive-QTOF	splash10-052f-3904000000-0149038066e59fab27d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 10V, Negative-QTOF	splash10-000i-0009000000-65d1ef219dcdf48de252	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 20V, Negative-QTOF	splash10-01p9-0019000000-be2553aee252db311b3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 40V, Negative-QTOF	splash10-000l-5269000000-6737c57874f9720a9ba5	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

8843413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10668061

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 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine (HMDB0246146)

MOL for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

3D MOL for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

3D SDF for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

3D-SDF for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

PDB for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

3D PDB for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

SMILES for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

INCHI for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

Structure for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

3D Structure for HMDB0246146 (2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra