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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:43:05 UTC

Update Date

2021-09-26 22:52:23 UTC

HMDB ID

HMDB0244568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol

Description

4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. Based on a literature review very few articles have been published on 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-((7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 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

ZMA
  Mrv0541 02241214182D          

 25 28  0  0  0  0            999 V2000
    3.0695    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0244568
     RDKit          3D
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.2786    2.2536    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.8527   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    0.1640   -0.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.1489   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.8344   -1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1420   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.5318    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.1427   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.4536   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    2.1077   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    1.3802   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    2.0435   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    0.0553   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.5497   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.8106   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1287   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -1.4881   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -0.4177    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -0.4382    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -1.5065    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989   -1.0177    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9304    0.3271    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753    0.6238    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.6182    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.1870    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.9582   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    2.6007    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -2.8472   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.3753   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.8763   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.1621    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.3262    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    2.0081   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    3.1434   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    1.5331   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4942   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -1.5811    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6074   -2.5297    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086   -1.6073    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6970    1.0367    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 25  2  1  0
 14  8  1  0
 25 16  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

ZMA
  Mrv0541 02241214182D          

 25 28  0  0  0  0            999 V2000
    3.0695    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244568

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

> <INCHI_KEY>
PWTBZOIUWZOPFT-UHFFFAOYSA-N

> <FORMULA>
C16H15N7O2

> <MOLECULAR_WEIGHT>
337.336

> <EXACT_MASS>
337.128722759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44251438884066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9265151726666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.825333664880361

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.249353081462367

> <JCHEM_PKA_STRONGEST_BASIC>
3.319280075881032

> <JCHEM_POLAR_SURFACE_AREA>
127.39

> <JCHEM_REFRACTIVITY>
116.24300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244568
     RDKit          3D
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.2786    2.2536    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.8527   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    0.1640   -0.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.1489   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.8344   -1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1420   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.5318    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.1427   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.4536   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    2.1077   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    1.3802   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    2.0435   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    0.0553   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.5497   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.8106   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1287   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -1.4881   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -0.4177    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -0.4382    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -1.5065    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989   -1.0177    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9304    0.3271    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753    0.6238    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.6182    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.1870    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.9582   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    2.6007    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -2.8472   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.3753   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.8763   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.1621    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.3262    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    2.0081   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    3.1434   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    1.5331   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4942   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -1.5811    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6074   -2.5297    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086   -1.6073    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6970    1.0367    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 25  2  1  0
 14  8  1  0
 25 16  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ZMA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.730   1.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.063   0.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.063  -0.663   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.397  -1.433   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.730  -1.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.396  -0.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.396   0.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.062   1.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.729   0.877   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.395   1.647   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.939   0.877   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.272   1.647   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.939  -0.663   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.272  -1.433   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.272  -2.973   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -3.606  -0.663   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -5.071  -1.139   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.606   0.877   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -5.071   1.353   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.976   0.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.516   0.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.421   1.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.886   0.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.886  -0.663   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.421  -1.139   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11   18                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   20                                                       
CONECT   18   12   16   19                                                  
CONECT   19   18   20                                                       
CONECT   20   17   19   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0244568
HETATM    1  N1  UNL     1      -1.279   2.254   0.248  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.329   0.853  -0.032  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.236   0.164  -0.389  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.274  -1.149  -0.653  1.00  0.00           C  
HETATM    5  N3  UNL     1       0.907  -1.834  -1.027  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.149  -1.142  -1.125  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.650  -0.532   0.147  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.958   0.143  -0.161  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.022   1.454  -0.559  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.202   2.108  -0.850  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.371   1.380  -0.727  1.00  0.00           C  
HETATM   12  O1  UNL     1       7.554   2.044  -1.022  1.00  0.00           O  
HETATM   13  C9  UNL     1       6.349   0.055  -0.329  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.151  -0.550  -0.050  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.448  -1.811  -0.559  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.547  -1.129  -0.202  1.00  0.00           C  
HETATM   17  N5  UNL     1      -3.850  -1.488  -0.020  1.00  0.00           N  
HETATM   18  C12 UNL     1      -4.564  -0.418   0.341  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.992  -0.438   0.618  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.861  -1.506   0.568  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.099  -1.018   0.912  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.930   0.327   1.157  1.00  0.00           C  
HETATM   23  O2  UNL     1      -6.675   0.624   0.972  1.00  0.00           O  
HETATM   24  N6  UNL     1      -3.713   0.618   0.389  1.00  0.00           N  
HETATM   25  N7  UNL     1      -2.495   0.187   0.060  1.00  0.00           N  
HETATM   26  H1  UNL     1      -1.585   2.958  -0.454  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.933   2.601   1.163  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.853  -2.847  -1.229  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.151  -0.375  -1.937  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.940  -1.876  -1.445  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.920   0.162   0.557  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.842  -1.326   0.891  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.107   2.008  -0.651  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.236   3.143  -1.163  1.00  0.00           H  
HETATM   35  H10 UNL     1       8.404   1.533  -0.938  1.00  0.00           H  
HETATM   36  H11 UNL     1       7.266  -0.494  -0.238  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.093  -1.581   0.263  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.607  -2.530   0.306  1.00  0.00           H  
HETATM   39  H14 UNL     1      -9.009  -1.607   0.969  1.00  0.00           H  
HETATM   40  H15 UNL     1      -8.697   1.037   1.455  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3   25
CONECT    3    4
CONECT    4    5   15   15
CONECT    5    6   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9   14
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   13
CONECT   12   35
CONECT   13   14   14   36
CONECT   14   37
CONECT   15   16
CONECT   16   17   17   25
CONECT   17   18
CONECT   18   19   24   24
CONECT   19   20   20   23
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   24   25
END

HMDB0244568
     RDKit          3D
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.2786    2.2536    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.8527   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    0.1640   -0.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.1489   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.8344   -1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1420   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.5318    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.1427   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.4536   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    2.1077   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    1.3802   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    2.0435   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    0.0553   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.5497   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.8106   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1287   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -1.4881   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -0.4177    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -0.4382    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -1.5065    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989   -1.0177    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9304    0.3271    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753    0.6238    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.6182    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.1870    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.9582   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    2.6007    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -2.8472   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.3753   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.8763   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.1621    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.3262    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    2.0081   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    3.1434   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    1.5331   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4942   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -1.5811    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6074   -2.5297    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086   -1.6073    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6970    1.0367    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 25  2  1  0
 14  8  1  0
 25 16  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-(7-amino-2-(2-Furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol	MeSH

Chemical Formula

C₁₆H₁₅N₇O₂

Average Molecular Weight

337.336

Monoisotopic Molecular Weight

337.128722759

IUPAC Name

4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

Traditional Name

4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

CAS Registry Number

Not Available

SMILES

NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1

InChI Identifier

InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

InChI Key

PWTBZOIUWZOPFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-aliphatic s-triazine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
1,3,5-triazine
Benzenoid
Azole
Furan
Heteroaromatic compound
1,2,4-triazole
Oxacycle
Azacycle
Secondary amine
Amine
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	2.83	ALOGPS
logP	2.93	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.24 m³·mol⁻¹	ChemAxon
Polarizability	35.44 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-2H]-	208.19	30932474
DeepCCS	[M+Na]+	184.226	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	176.9	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.7	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.95 minutes	32390414
Predicted by Siyang on May 30, 2022	11.416 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1428.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	455.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	524.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	275.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	818.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1270.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	375.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	140.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol	NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1	4145.1	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol	NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1	3363.1	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol	NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1	3720.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #1	C[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12	3494.7	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #1	C[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12	3330.6	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #1	C[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12	4708.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C)C=C1	3383.2	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C)C=C1	3242.2	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C)C=C1	4794.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C	3468.5	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C	3500.1	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C	5014.2	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3487.4	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3448.3	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	5078.6	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)C=C1	3451.8	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)C=C1	3405.0	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)C=C1	4329.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3468.9	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3341.4	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	4407.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3408.8	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3524.2	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4515.2	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1	3458.9	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1	3400.1	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1	4041.0	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12	3851.7	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12	3696.1	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12	4744.6	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C(C)(C)C)C=C1	3800.4	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C(C)(C)C)C=C1	3548.6	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C(C)(C)C)C=C1	4812.0	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C	3833.5	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C	3852.4	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C	4889.3	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3847.0	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3821.2	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	4950.9	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C=C1	3963.2	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C=C1	3929.6	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C=C1	4428.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3974.8	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	3864.0	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12	4508.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3947.5	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4048.6	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4477.4	Standard polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1	4101.6	Semi standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1	4078.8	Standard non polar	33892256
4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1	4205.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9362000000-640fe18c8359b48ec527	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Positive-QTOF	splash10-000i-0119000000-7a733f702e0fcdcc5b04	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Positive-QTOF	splash10-01bi-0895000000-67f542cbc3cbb91b0a73	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Positive-QTOF	splash10-0007-9210000000-d8b64b78761c4ba1caf7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Negative-QTOF	splash10-000i-0129000000-75380597fc4d2e76af4a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Negative-QTOF	splash10-014j-3943000000-8a519a734cdc65f2f6bf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Negative-QTOF	splash10-00rg-7941000000-f32a52cc3bb69836bc60	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Negative-QTOF	splash10-000i-0019000000-fbdfc77ad57672372efe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Negative-QTOF	splash10-000f-0379000000-04759263bd6913b2663f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Negative-QTOF	splash10-0007-9542000000-406421441596cf6313ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Positive-QTOF	splash10-000i-0009000000-ba362ae53c8247893a86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Positive-QTOF	splash10-000i-0009000000-e740e8e91297de104156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Positive-QTOF	splash10-002f-9461000000-939809dd7897466d9714	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

DB08770

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

153646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol (HMDB0244568)

MOL for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

3D MOL for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

3D SDF for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

3D-SDF for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

PDB for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

3D PDB for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

SMILES for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

INCHI for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

Structure for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

3D Structure for HMDB0244568 (4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra