Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:07:40 UTC

Update Date

2021-09-26 23:12:23 UTC

HMDB ID

HMDB0256604

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piritrexim

Description

Piritrexim belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. Pyrido[2,3-d]pyrimidines are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position. Based on a literature review very few articles have been published on Piritrexim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piritrexim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piritrexim 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

HMDB0256604
     RDKit          3D
Piritrexim
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.6774    2.8894   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    1.7241    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    0.6428    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4455    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -1.5439    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.5535    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.6380    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -3.7804    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.4762   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.4560   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.0287   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.6716    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.1643    1.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.0658    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    1.6043    1.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    1.5321    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    2.1282    2.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.9413    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.3903   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.2242   -1.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.4304   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.1025   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.7928   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    0.6208   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    3.3066   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    2.8341   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447    3.6562   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.4222    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.4029    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -3.5919    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -4.2557    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -4.5659    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.1641   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5393   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    0.7574    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    1.7063    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.9849    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.2437   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.3369   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.1953   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.9859   -2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.8359   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    1.4712   -1.1880 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
  6  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  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  2  0
 24  3  1  0
 22 11  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

MXA
  Mrv0541 02231217072D          

 24 26  0  0  0  0            999 V2000
   -1.7495   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256604

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
VJXSSYDSOJBUAV-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37390805322172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4376591946666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.064832719711827

> <JCHEM_PKA_STRONGEST_BASIC>
3.9052118818005512

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
95.58149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piritrexim

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256604
     RDKit          3D
Piritrexim
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.6774    2.8894   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    1.7241    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    0.6428    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4455    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -1.5439    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.5535    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.6380    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -3.7804    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.4762   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.4560   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.0287   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.6716    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.1643    1.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.0658    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    1.6043    1.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    1.5321    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    2.1282    2.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.9413    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.3903   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.2242   -1.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.4304   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.1025   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.7928   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    0.6208   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    3.3066   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    2.8341   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447    3.6562   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.4222    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.4029    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -3.5919    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -4.2557    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -4.5659    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.1641   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5393   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    0.7574    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    1.7063    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.9849    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.2437   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.3369   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.1953   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.9859   -2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.8359   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    1.4712   -1.1880 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
  6  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  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  2  0
 24  3  1  0
 22 11  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: MXA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -3.266  -4.411   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.599  -3.641   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.933  -4.411   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -4.599  -2.101   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.266  -1.331   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.266   0.209   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.932  -2.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.598  -1.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.598   0.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.735  -2.101   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.735  -3.641   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.598  -4.411   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.932  -3.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.069  -1.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.069   0.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.403   0.979   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.736   0.209   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.070   0.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.403   2.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.069   3.289   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.735   2.519   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.598   3.289   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.598   4.829   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.735   0.979   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    1    7   12                                                  
CONECT   14   10   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0256604
HETATM    1  C1  UNL     1      -4.677   2.889  -0.549  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.807   1.724   0.199  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.947   0.643   0.210  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.239  -0.446   1.030  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.393  -1.544   1.063  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.254  -1.553   0.277  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.428  -2.638   0.318  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.657  -3.780   1.113  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.944  -0.476  -0.548  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.686  -0.456  -1.371  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.417   0.029  -0.528  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.123   0.672   0.680  1.00  0.00           C  
HETATM   13  N1  UNL     1       1.072   1.164   1.444  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.357   1.066   1.086  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.298   1.604   1.910  1.00  0.00           N  
HETATM   16  C12 UNL     1       4.592   1.532   1.575  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.519   2.128   2.489  1.00  0.00           N  
HETATM   18  N4  UNL     1       4.963   0.941   0.450  1.00  0.00           N  
HETATM   19  C13 UNL     1       4.032   0.390  -0.397  1.00  0.00           C  
HETATM   20  N5  UNL     1       4.491  -0.224  -1.589  1.00  0.00           N  
HETATM   21  C14 UNL     1       2.696   0.430  -0.115  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.739  -0.102  -0.948  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.089  -0.793  -2.207  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.812   0.621  -0.567  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.639   3.307  -0.384  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.944   2.834  -1.600  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.345   3.656  -0.061  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.133  -0.422   1.641  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.587  -2.403   1.681  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.654  -3.592   2.201  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.649  -4.256   0.855  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.889  -4.566   0.912  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.898   0.164  -2.254  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.503  -1.539  -1.628  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.911   0.757   0.986  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.453   1.706   2.631  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.264   2.985   3.012  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.604  -1.244  -1.648  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.753   0.337  -2.443  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.606  -0.195  -2.956  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.082  -0.986  -2.719  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.450  -1.836  -2.063  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.606   1.471  -1.188  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7    9
CONECT    7    8
CONECT    8   30   31   32
CONECT    9   10   24   24
CONECT   10   11   33   34
CONECT   11   12   12   22
CONECT   12   13   35
CONECT   13   14   14
CONECT   14   15   21
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   36   37
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   38   39
CONECT   21   22   22
CONECT   22   23
CONECT   23   40   41   42
CONECT   24   43
END

HMDB0256604
     RDKit          3D
Piritrexim
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.6774    2.8894   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    1.7241    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    0.6428    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4455    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -1.5439    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.5535    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.6380    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -3.7804    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.4762   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.4560   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.0287   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.6716    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.1643    1.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.0658    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    1.6043    1.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    1.5321    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    2.1282    2.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.9413    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.3903   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.2242   -1.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.4304   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.1025   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.7928   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    0.6208   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    3.3066   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    2.8341   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447    3.6562   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.4222    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.4029    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -3.5919    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -4.2557    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -4.5659    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.1641   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5393   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    0.7574    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    1.7063    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.9849    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.2437   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.3369   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.1953   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.9859   -2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.8359   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    1.4712   -1.1880 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
  6  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  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  2  0
 24  3  1  0
 22 11  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TCMDC-137235BW-301U	ChEMBL
2,4-diamino-6-(2,5-Dimethoxybenzyl)-5-methylpyrido(2,3-D)pyrimidine	MeSH
BW-301U	MeSH
BW 301U	MeSH
Piritrexim monohydrochloride	MeSH

Chemical Formula

C₁₇H₁₉N₅O₂

Average Molecular Weight

325.3651

Monoisotopic Molecular Weight

325.153874877

IUPAC Name

6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

Traditional Name

piritrexim

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

InChI Identifier

InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

InChI Key

VJXSSYDSOJBUAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. Pyrido[2,3-d]pyrimidines are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Pyrido[2,3-d]pyrimidines

Direct Parent

Pyrido[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrido[2,3-d]pyrimidine
P-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aminopyrimidine
Methylpyridine
Monocyclic benzene moiety
Pyridine
Imidolactam
Benzenoid
Pyrimidine
Heteroaromatic compound
Ether
Azacycle
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
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	2.23	ALOGPS
logP	2.44	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.06	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.58 m³·mol⁻¹	ChemAxon
Polarizability	34.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.034	30932474
DeepCCS	[M-H]-	184.676	30932474
DeepCCS	[M-2H]-	218.861	30932474
DeepCCS	[M+Na]+	194.088	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piritrexim	COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1	4229.6	Standard polar	33892256
Piritrexim	COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1	2994.1	Standard non polar	33892256
Piritrexim	COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1	3261.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piritrexim,1TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N)C3=C2C)=C1	3309.6	Semi standard non polar	33892256
Piritrexim,1TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N)C3=C2C)=C1	3016.3	Standard non polar	33892256
Piritrexim,1TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N)C3=C2C)=C1	4555.8	Standard polar	33892256
Piritrexim,1TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N[Si](C)(C)C)C3=C2C)=C1	3338.1	Semi standard non polar	33892256
Piritrexim,1TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N[Si](C)(C)C)C3=C2C)=C1	3045.9	Standard non polar	33892256
Piritrexim,1TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N[Si](C)(C)C)C3=C2C)=C1	4535.7	Standard polar	33892256
Piritrexim,2TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C3=C2C)=C1	3254.9	Semi standard non polar	33892256
Piritrexim,2TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C3=C2C)=C1	3048.0	Standard non polar	33892256
Piritrexim,2TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C3=C2C)=C1	4376.7	Standard polar	33892256
Piritrexim,2TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=C2C)=C1	3215.4	Semi standard non polar	33892256
Piritrexim,2TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=C2C)=C1	3091.9	Standard non polar	33892256
Piritrexim,2TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=C2C)=C1	4297.4	Standard polar	33892256
Piritrexim,2TMS,isomer #3	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3221.2	Semi standard non polar	33892256
Piritrexim,2TMS,isomer #3	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3118.7	Standard non polar	33892256
Piritrexim,2TMS,isomer #3	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	4316.7	Standard polar	33892256
Piritrexim,3TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C3=C2C)=C1	3161.5	Semi standard non polar	33892256
Piritrexim,3TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C3=C2C)=C1	3155.3	Standard non polar	33892256
Piritrexim,3TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C3=C2C)=C1	4064.1	Standard polar	33892256
Piritrexim,3TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3150.7	Semi standard non polar	33892256
Piritrexim,3TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3134.5	Standard non polar	33892256
Piritrexim,3TMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	4107.1	Standard polar	33892256
Piritrexim,4TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3101.5	Semi standard non polar	33892256
Piritrexim,4TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3244.9	Standard non polar	33892256
Piritrexim,4TMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C)=C1	3822.5	Standard polar	33892256
Piritrexim,1TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C3=C2C)=C1	3485.1	Semi standard non polar	33892256
Piritrexim,1TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C3=C2C)=C1	3197.3	Standard non polar	33892256
Piritrexim,1TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C3=C2C)=C1	4519.6	Standard polar	33892256
Piritrexim,1TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3533.0	Semi standard non polar	33892256
Piritrexim,1TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3228.3	Standard non polar	33892256
Piritrexim,1TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	4520.7	Standard polar	33892256
Piritrexim,2TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3574.0	Semi standard non polar	33892256
Piritrexim,2TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3448.0	Standard non polar	33892256
Piritrexim,2TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	4383.3	Standard polar	33892256
Piritrexim,2TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=C2C)=C1	3579.6	Semi standard non polar	33892256
Piritrexim,2TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=C2C)=C1	3397.7	Standard non polar	33892256
Piritrexim,2TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=C2C)=C1	4259.9	Standard polar	33892256
Piritrexim,2TBDMS,isomer #3	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3575.7	Semi standard non polar	33892256
Piritrexim,2TBDMS,isomer #3	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3424.8	Standard non polar	33892256
Piritrexim,2TBDMS,isomer #3	COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	4303.4	Standard polar	33892256
Piritrexim,3TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3630.4	Semi standard non polar	33892256
Piritrexim,3TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3674.1	Standard non polar	33892256
Piritrexim,3TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C3=C2C)=C1	4156.7	Standard polar	33892256
Piritrexim,3TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3620.1	Semi standard non polar	33892256
Piritrexim,3TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3659.3	Standard non polar	33892256
Piritrexim,3TBDMS,isomer #2	COC1=CC=C(OC)C(CC2=CN=C3N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	4202.1	Standard polar	33892256
Piritrexim,4TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3736.8	Semi standard non polar	33892256
Piritrexim,4TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	3877.1	Standard non polar	33892256
Piritrexim,4TBDMS,isomer #1	COC1=CC=C(OC)C(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C)=C1	4014.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Piritrexim GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0294000000-b1a7f954377000defc12	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piritrexim 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 - Piritrexim 10V, Positive-QTOF	splash10-004i-0119000000-7def93ee1b90e123ba5e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piritrexim 20V, Positive-QTOF	splash10-004r-0669000000-387b33becef64d914043	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piritrexim 40V, Positive-QTOF	splash10-03g0-0490000000-3b125d2db91b9ccd5cc2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piritrexim 10V, Negative-QTOF	splash10-00di-0009000000-ea1e2dd3b7c268441dcd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piritrexim 20V, Negative-QTOF	splash10-00di-1239000000-20ed40568fc195dc05a1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piritrexim 40V, Negative-QTOF	splash10-054o-4391000000-4b8b2e0b6ffbd8c0448f	2017-07-26	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

DB03695

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49108

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 Piritrexim (HMDB0256604)

MOL for HMDB0256604 (Piritrexim)

3D MOL for HMDB0256604 (Piritrexim)

3D SDF for HMDB0256604 (Piritrexim)

3D-SDF for HMDB0256604 (Piritrexim)

PDB for HMDB0256604 (Piritrexim)

3D PDB for HMDB0256604 (Piritrexim)

SMILES for HMDB0256604 (Piritrexim)

INCHI for HMDB0256604 (Piritrexim)

Structure for HMDB0256604 (Piritrexim)

3D Structure for HMDB0256604 (Piritrexim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra