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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:01 UTC

Update Date

2021-09-26 22:52:07 UTC

HMDB ID

HMDB0244405

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

Description

ACMC-20dcz1 belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on ACMC-20dcz1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-[[(1r)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 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


  Mrv1652309102123342D          

 31 33  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.5945    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0244405
     RDKit          3D
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3...
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.6101   -4.0198   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.7537   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.4616   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -2.1831   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.8737    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.4582    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -1.3303    1.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.9168    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.0292    2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.2541    3.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.3673    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.4550   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.9488   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.6334   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    1.1198   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    1.9666   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -0.1905    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -0.5062    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.3489    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.6777    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8525    0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.3079    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.2017   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.4360   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.5314   -1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    1.6374   -0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7899   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    2.6778   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    3.7917   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    2.5024    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    3.6326    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -3.3100   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -4.0665   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -5.0537   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -2.4204   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.7301   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.9309    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -2.3108   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.3696    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.9137    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.6148    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.8869    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    1.0544    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.7198   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.5939   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.4148   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    1.4713   -3.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    2.8225   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -1.5890    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -0.8992    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459   -2.2778    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.3282    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    2.5506   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    2.0838   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.8460   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    4.5296    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.3746    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    3.9072    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23  5  1  0
 20 11  1  0
 30 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
M  END


  Mrv1652309102123342D          

 31 33  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.5945    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244405

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22)

> <INCHI_KEY>
VZLFAVFWNOZVFM-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O6

> <MOLECULAR_WEIGHT>
433.465

> <EXACT_MASS>
433.196133609

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00265375980204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.34320267633333446

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.659489224502757

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.010061235375549

> <JCHEM_PKA_STRONGEST_BASIC>
0.019587520852706097

> <JCHEM_POLAR_SURFACE_AREA>
118.39000000000001

> <JCHEM_REFRACTIVITY>
114.04329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244405
     RDKit          3D
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3...
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.6101   -4.0198   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.7537   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.4616   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -2.1831   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.8737    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.4582    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -1.3303    1.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.9168    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.0292    2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.2541    3.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.3673    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.4550   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.9488   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.6334   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    1.1198   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    1.9666   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -0.1905    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -0.5062    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.3489    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.6777    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8525    0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.3079    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.2017   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.4360   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.5314   -1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    1.6374   -0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7899   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    2.6778   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    3.7917   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    2.5024    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    3.6326    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -3.3100   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -4.0665   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -5.0537   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -2.4204   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.7301   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.9309    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -2.3108   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.3696    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.9137    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.6148    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.8869    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    1.0544    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.7198   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.5939   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.4148   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    1.4713   -3.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    2.8225   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -1.5890    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -0.8992    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459   -2.2778    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.3282    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    2.5506   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    2.0838   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.8460   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    4.5296    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.3746    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    3.9072    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23  5  1  0
 20 11  1  0
 30 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -3.910   0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.910  -1.897   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.680  -3.231   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.530  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.530   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.840  -0.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.300  -3.231   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.840  -3.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.477   2.656   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.984   2.976   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    4   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    3                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0244405
HETATM    1  C1  UNL     1       3.610  -4.020  -2.205  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.267  -3.754  -2.214  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.914  -2.462  -1.849  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.380  -2.183  -0.467  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.063  -0.874   0.014  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.948  -0.458   0.693  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.107  -1.330   1.054  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.303  -0.917   1.732  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.061  -0.029   2.933  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.346   0.254   3.456  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.375  -0.367   0.896  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.212   0.455  -0.192  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.292   0.949  -0.929  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.590   0.633  -0.601  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.663   1.120  -1.328  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.509   1.967  -2.448  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.766  -0.190   0.487  1.00  0.00           C  
HETATM   18  O4  UNL     1      -6.092  -0.506   0.814  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.318  -1.349   1.923  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.708  -0.678   1.215  1.00  0.00           C  
HETATM   21  N3  UNL     1       1.087   0.852   0.936  1.00  0.00           N  
HETATM   22  C15 UNL     1       2.248   1.308   0.442  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.853   0.202  -0.139  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.091   0.436  -0.726  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.709  -0.531  -1.280  1.00  0.00           O  
HETATM   26  N4  UNL     1       4.694   1.637  -0.751  1.00  0.00           N  
HETATM   27  C18 UNL     1       6.001   1.790  -1.394  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.068   2.678  -0.175  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.640   3.792  -0.205  1.00  0.00           O  
HETATM   30  N5  UNL     1       2.862   2.502   0.410  1.00  0.00           N  
HETATM   31  C20 UNL     1       2.208   3.633   1.021  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.094  -3.310  -2.928  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.093  -4.067  -1.226  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.715  -5.054  -2.640  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.793  -2.420  -1.940  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.395  -1.730  -2.532  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.947  -2.931   0.236  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.481  -2.311  -0.431  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.009  -2.370   0.802  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.750  -1.914   2.120  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.491  -0.615   3.666  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.568   0.887   2.585  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.649   1.054   2.988  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.205   0.720  -0.485  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.100   1.594  -1.777  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.446   2.415  -2.775  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.966   1.471  -3.288  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.860   2.822  -2.098  1.00  0.00           H  
HETATM   49  H18 UNL     1      -7.406  -1.589   1.981  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.958  -0.899   2.876  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.746  -2.278   1.749  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.912  -1.328   2.069  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.620   2.551  -0.839  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.927   2.084  -2.439  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.590   0.846  -1.332  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.848   4.530   1.024  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.010   3.375   2.088  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.252   3.907   0.496  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   23
CONECT    6    7   21   21
CONECT    7    8   39
CONECT    8    9   11   40
CONECT    9   10   41   42
CONECT   10   43
CONECT   11   12   12   20
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   17
CONECT   15   16
CONECT   16   46   47   48
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   49   50   51
CONECT   20   52
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28
CONECT   27   53   54   55
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   56   57   58
END

HMDB0244405
     RDKit          3D
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3...
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.6101   -4.0198   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.7537   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.4616   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -2.1831   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.8737    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.4582    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -1.3303    1.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.9168    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.0292    2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.2541    3.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.3673    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.4550   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.9488   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.6334   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    1.1198   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    1.9666   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -0.1905    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -0.5062    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.3489    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.6777    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8525    0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.3079    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.2017   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.4360   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.5314   -1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    1.6374   -0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7899   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    2.6778   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    3.7917   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    2.5024    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    3.6326    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -3.3100   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -4.0665   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -5.0537   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -2.4204   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.7301   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.9309    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -2.3108   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.3696    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.9137    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.6148    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.8869    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    1.0544    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.7198   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.5939   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.4148   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    1.4713   -3.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    2.8225   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -1.5890    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -0.8992    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459   -2.2778    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.3282    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    2.5506   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    2.0838   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.8460   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    4.5296    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.3746    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    3.9072    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23  5  1  0
 20 11  1  0
 30 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇N₅O₆

Average Molecular Weight

433.465

Monoisotopic Molecular Weight

433.196133609

IUPAC Name

8-{[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

8-{[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

CAS Registry Number

Not Available

SMILES

COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C

InChI Identifier

InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22)

InChI Key

VZLFAVFWNOZVFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Dimethoxybenzene
O-dimethoxybenzene
Alkaloid or derivatives
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Pyrimidone
Aminoimidazole
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Benzenoid
Vinylogous amide
Azole
Heteroaromatic compound
Imidazole
Urea
Lactam
Azacycle
Dialkyl ether
Ether
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen 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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.12	ALOGPS
logP	0.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	0.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.39 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.04 m³·mol⁻¹	ChemAxon
Polarizability	46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.743	30932474
DeepCCS	[M-H]-	193.385	30932474
DeepCCS	[M-2H]-	226.829	30932474
DeepCCS	[M+Na]+	202.573	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione	COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C	4650.6	Standard polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione	COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C	3299.2	Standard non polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione	COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C	3746.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TMS,isomer #1	COCCN1C(N(C(CO[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C	3398.3	Semi standard non polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TMS,isomer #1	COCCN1C(N(C(CO[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C	3264.0	Standard non polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TMS,isomer #1	COCCN1C(N(C(CO[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C	4535.8	Standard polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TBDMS,isomer #1	COCCN1C(N(C(CO[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C	3802.7	Semi standard non polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TBDMS,isomer #1	COCCN1C(N(C(CO[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C	3635.3	Standard non polar	33892256
8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TBDMS,isomer #1	COCCN1C(N(C(CO[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C	4577.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1109800000-342cd46cfc005a34dbff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TBDMS_1_2) - 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 - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 10V, Positive-QTOF	splash10-001i-0000900000-0587b1a74b0102a39a3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 20V, Positive-QTOF	splash10-00lr-0014900000-5137c45165def11799cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 40V, Positive-QTOF	splash10-01p5-0319100000-c44c73cd7c08645e18cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 10V, Negative-QTOF	splash10-001i-0001900000-2a74bfe21d81e1df8acb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 20V, Negative-QTOF	splash10-00dl-0009100000-cc5edf9220f1cc0b291c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 40V, Negative-QTOF	splash10-0ac9-0129000000-4f4015fa82833c194781	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

11654759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18755310

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 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (HMDB0244405)

MOL for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

3D MOL for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

3D SDF for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

3D-SDF for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

PDB for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

3D PDB for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

SMILES for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

INCHI for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

Structure for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

3D Structure for HMDB0244405 (8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra