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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:00 UTC

Update Date

2021-09-26 23:06:31 UTC

HMDB ID

HMDB0253366

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iclaprim

Description

5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iclaprim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iclaprim 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


  Mrv1652309112113472D          

 26 29  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0253366
     RDKit          3D
Iclaprim
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.3215   -5.0839    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -4.0117    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.7333    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -2.3171   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.9974   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6626   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0425   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.7275    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -0.1856    1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    1.1578    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.6737    2.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.8836    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.3819   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    2.1947   -1.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.1792   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -0.5632    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.8606    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -2.3069    1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -2.8386    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.3201    0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.5728   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.6609    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    4.0281    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    3.2458    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    1.9839   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.1720   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -5.6328    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -5.8229   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -4.7501    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -3.0139   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.5927   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.0138   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -1.7900    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    2.0999    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    1.6304    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.0795   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    1.8683   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -2.7539   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.1822    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -3.8844    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.4115   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.6150    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    4.1503   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    4.9009    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    2.7002   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    3.6472    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    2.9844   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.4709   -1.6876 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 17  3  1  0
 24 22  1  0
 13  7  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1652309112113472D          

 26 29  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253366

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=CC(O2)C2CC2)C(CC2=CN=C(N)N=C2N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)

> <INCHI_KEY>
HWJPWWYTGBZDEG-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.41

> <EXACT_MASS>
354.169190584

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.707877009767614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172129

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iclaprim

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253366
     RDKit          3D
Iclaprim
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.3215   -5.0839    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -4.0117    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.7333    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -2.3171   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.9974   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6626   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0425   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.7275    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -0.1856    1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    1.1578    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.6737    2.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.8836    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.3819   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    2.1947   -1.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.1792   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -0.5632    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.8606    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -2.3069    1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -2.8386    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.3201    0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.5728   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.6609    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    4.0281    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    3.2458    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    1.9839   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.1720   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -5.6328    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -5.8229   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -4.7501    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -3.0139   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.5927   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.0138   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -1.7900    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    2.0999    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    1.6304    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.0795   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    1.8683   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -2.7539   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.1822    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -3.8844    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.4115   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.6150    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    4.1503   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    4.9009    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    2.7002   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    3.6472    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    2.9844   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.4709   -1.6876 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 17  3  1  0
 24 22  1  0
 13  7  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.875  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105  -4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11                                                       
CONECT   14    6   15   16                                                  
CONECT   15   14    3                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25    4   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0253366
HETATM    1  C1  UNL     1       0.321  -5.084   0.768  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.546  -4.012   0.900  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.436  -2.733   0.418  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.637  -2.317  -0.337  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.737  -0.997  -0.838  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.976  -0.663  -1.605  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.976   0.042  -0.782  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.565  -0.728   0.225  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.370  -0.186   1.119  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.657   1.158   1.097  1.00  0.00           C  
HETATM   11  N2  UNL     1       5.501   1.674   2.093  1.00  0.00           N  
HETATM   12  N3  UNL     1       4.089   1.884   0.127  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.260   1.382  -0.821  1.00  0.00           C  
HETATM   14  N4  UNL     1       2.777   2.195  -1.875  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.294  -0.179  -0.524  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.397  -0.563   0.241  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.464  -1.861   0.716  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.522  -2.307   1.479  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.667  -2.839   0.828  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.426   0.320   0.541  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.555   1.573  -0.076  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.013   2.661   0.865  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.164   4.028   0.239  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.376   3.246   0.695  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.382   1.984  -0.873  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.354   1.172  -1.075  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.343  -5.633   1.759  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.027  -5.823  -0.016  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.379  -4.750   0.570  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.432  -3.014  -0.561  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.398  -1.593  -2.082  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.729   0.014  -2.463  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.327  -1.790   0.232  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.391   2.100   1.804  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.247   1.630   3.111  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.251   3.079  -1.782  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.978   1.868  -2.870  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.612  -2.754  -0.272  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.527  -2.182   1.116  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.842  -3.884   1.076  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.370   1.412  -0.870  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.591   2.615   1.877  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.101   4.150  -0.841  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.867   4.901   0.839  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.996   2.700  -0.058  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.911   3.647   1.550  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.424   2.984  -1.281  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.470   1.471  -1.688  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   30
CONECT    5    6   15   15
CONECT    6    7   31   32
CONECT    7    8    8   13
CONECT    8    9   33
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   34   35
CONECT   12   13   13
CONECT   13   14
CONECT   14   36   37
CONECT   15   16   26
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19
CONECT   19   38   39   40
CONECT   20   21
CONECT   21   22   25   41
CONECT   22   23   24   42
CONECT   23   24   43   44
CONECT   24   45   46
CONECT   25   26   26   47
CONECT   26   48
END

HMDB0253366
     RDKit          3D
Iclaprim
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.3215   -5.0839    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -4.0117    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.7333    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -2.3171   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.9974   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6626   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0425   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.7275    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -0.1856    1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    1.1578    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.6737    2.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.8836    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.3819   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    2.1947   -1.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.1792   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -0.5632    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.8606    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -2.3069    1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -2.8386    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.3201    0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.5728   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.6609    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    4.0281    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    3.2458    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    1.9839   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.1720   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -5.6328    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -5.8229   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -4.7501    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -3.0139   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.5927   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.0138   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -1.7900    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    2.0999    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    1.6304    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.0795   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    1.8683   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -2.7539   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.1822    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -3.8844    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.4115   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.6150    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    4.1503   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    4.9009    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    2.7002   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    3.6472    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    2.9844   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.4709   -1.6876 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 17  3  1  0
 24 22  1  0
 13  7  1  0
 26 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₄O₃

Average Molecular Weight

354.41

Monoisotopic Molecular Weight

354.169190584

IUPAC Name

5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine

Traditional Name

iclaprim

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=CC(O2)C2CC2)C(CC2=CN=C(N)N=C2N)=C1

InChI Identifier

InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)

InChI Key

HWJPWWYTGBZDEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Anisole
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Oxacycle
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
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	2.35	ALOGPS
logP	2.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.32	ChemAxon
pKa (Strongest Basic)	7.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.99 m³·mol⁻¹	ChemAxon
Polarizability	37.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.766	30932474
DeepCCS	[M-H]-	187.408	30932474
DeepCCS	[M-2H]-	221.586	30932474
DeepCCS	[M+Na]+	196.864	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iclaprim	COC1=C(OC)C2=C(C=CC(O2)C2CC2)C(CC2=CN=C(N)N=C2N)=C1	4507.6	Standard polar	33892256
Iclaprim	COC1=C(OC)C2=C(C=CC(O2)C2CC2)C(CC2=CN=C(N)N=C2N)=C1	2997.1	Standard non polar	33892256
Iclaprim	COC1=C(OC)C2=C(C=CC(O2)C2CC2)C(CC2=CN=C(N)N=C2N)=C1	3168.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iclaprim,1TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3218.1	Semi standard non polar	33892256
Iclaprim,1TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	2940.6	Standard non polar	33892256
Iclaprim,1TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	4988.9	Standard polar	33892256
Iclaprim,1TMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3249.3	Semi standard non polar	33892256
Iclaprim,1TMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	2919.5	Standard non polar	33892256
Iclaprim,1TMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4855.6	Standard polar	33892256
Iclaprim,2TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3229.7	Semi standard non polar	33892256
Iclaprim,2TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3035.5	Standard non polar	33892256
Iclaprim,2TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4792.7	Standard polar	33892256
Iclaprim,2TMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3168.0	Semi standard non polar	33892256
Iclaprim,2TMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3083.7	Standard non polar	33892256
Iclaprim,2TMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	4736.7	Standard polar	33892256
Iclaprim,2TMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3116.8	Semi standard non polar	33892256
Iclaprim,2TMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3070.6	Standard non polar	33892256
Iclaprim,2TMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4660.4	Standard polar	33892256
Iclaprim,3TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3182.1	Semi standard non polar	33892256
Iclaprim,3TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3161.8	Standard non polar	33892256
Iclaprim,3TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4391.9	Standard polar	33892256
Iclaprim,3TMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3177.8	Semi standard non polar	33892256
Iclaprim,3TMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3180.3	Standard non polar	33892256
Iclaprim,3TMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4471.0	Standard polar	33892256
Iclaprim,4TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3196.0	Semi standard non polar	33892256
Iclaprim,4TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3282.3	Standard non polar	33892256
Iclaprim,4TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4076.7	Standard polar	33892256
Iclaprim,1TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3393.5	Semi standard non polar	33892256
Iclaprim,1TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3145.1	Standard non polar	33892256
Iclaprim,1TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	4977.3	Standard polar	33892256
Iclaprim,1TBDMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3412.1	Semi standard non polar	33892256
Iclaprim,1TBDMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3123.6	Standard non polar	33892256
Iclaprim,1TBDMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4863.0	Standard polar	33892256
Iclaprim,2TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3545.8	Semi standard non polar	33892256
Iclaprim,2TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3411.8	Standard non polar	33892256
Iclaprim,2TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4752.9	Standard polar	33892256
Iclaprim,2TBDMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3542.6	Semi standard non polar	33892256
Iclaprim,2TBDMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	3477.6	Standard non polar	33892256
Iclaprim,2TBDMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC(C3CC3)OC2=C1OC	4673.7	Standard polar	33892256
Iclaprim,2TBDMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3490.7	Semi standard non polar	33892256
Iclaprim,2TBDMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3447.2	Standard non polar	33892256
Iclaprim,2TBDMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4630.7	Standard polar	33892256
Iclaprim,3TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3666.5	Semi standard non polar	33892256
Iclaprim,3TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3722.6	Standard non polar	33892256
Iclaprim,3TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4413.8	Standard polar	33892256
Iclaprim,3TBDMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3666.9	Semi standard non polar	33892256
Iclaprim,3TBDMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3720.8	Standard non polar	33892256
Iclaprim,3TBDMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4492.9	Standard polar	33892256
Iclaprim,4TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	3852.8	Semi standard non polar	33892256
Iclaprim,4TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4005.2	Standard non polar	33892256
Iclaprim,4TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC(C3CC3)OC2=C1OC	4193.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iclaprim GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-5049000000-97fc8891f5b3fae7a770	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iclaprim 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 - Iclaprim 10V, Positive-QTOF	splash10-0a4i-0009000000-c6482c2f448985461dae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iclaprim 20V, Positive-QTOF	splash10-0a4i-0009000000-4a50e8d916f0e573cea4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iclaprim 40V, Positive-QTOF	splash10-0fri-1191000000-adac86cb076f50fe54cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iclaprim 10V, Negative-QTOF	splash10-0udi-0009000000-855eee6a7aacd8bfda14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iclaprim 20V, Negative-QTOF	splash10-0udi-0019000000-f14f9a4d404691c87d72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iclaprim 40V, Negative-QTOF	splash10-0zfs-1289000000-306618d42e5f409f5249	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

184736

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

131751

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 Iclaprim (HMDB0253366)

MOL for HMDB0253366 (Iclaprim)

3D MOL for HMDB0253366 (Iclaprim)

3D SDF for HMDB0253366 (Iclaprim)

3D-SDF for HMDB0253366 (Iclaprim)

PDB for HMDB0253366 (Iclaprim)

3D PDB for HMDB0253366 (Iclaprim)

SMILES for HMDB0253366 (Iclaprim)

INCHI for HMDB0253366 (Iclaprim)

Structure for HMDB0253366 (Iclaprim)

3D Structure for HMDB0253366 (Iclaprim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra