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Showing metabocard for 2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one (HMDB0244476)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:37:48 UTC
Update Date2021-09-26 22:52:14 UTC
HMDB IDHMDB0244476
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one
Description2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one, also known as DOTP, belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a small amount of articles have been published on 2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydro-5h-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

  Mrv1652309102123382D          

 13 15  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.0305    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

HMDB0244476
     RDKit          3D
2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one
 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0228    1.9883   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    1.0463   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.5629   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.9516   -0.7193 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -0.2052    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.8684    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.4734    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.9721    1.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.5101    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.5055    0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    0.7833    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -0.5946    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.9193    1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -0.3662    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.6975    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.4506    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    1.1152   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.2613   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.5355    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  2  1  0
  7  3  2  0
 13  9  1  0
  5 14  1  0
  6 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
M  END
Download

3D SDF for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

  Mrv1652309102123382D          

 13 15  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.0305    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244476

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N2CCOC2=NC2=C1SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2O2S/c11-7-6-5(1-4-13-6)9-8-10(7)2-3-12-8/h1,4H,2-3H2

> <INCHI_KEY>
BJAJDJDODCWPNS-UHFFFAOYSA-N

> <FORMULA>
C8H6N2O2S

> <MOLECULAR_WEIGHT>
194.21

> <EXACT_MASS>
194.014998615

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.215432815584442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-oxa-4-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),5,8-trien-2-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.3246974659999997

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.25503742051473977

> <JCHEM_POLAR_SURFACE_AREA>
41.9

> <JCHEM_REFRACTIVITY>
49.099999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-oxa-4-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),5,8-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

HMDB0244476
     RDKit          3D
2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one
 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0228    1.9883   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    1.0463   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.5629   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.9516   -0.7193 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -0.2052    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.8684    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.4734    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.9721    1.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.5101    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.5055    0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    0.7833    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -0.5946    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.9193    1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -0.3662    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.6975    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.4506    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    1.1152   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.2613   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.5355    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  2  1  0
  7  3  2  0
 13  9  1  0
  5 14  1  0
  6 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

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       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.590  -2.073   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       7.722  -2.549   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       8.627  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.722  -0.057   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4    1                                                  
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

COMPND    HMDB0244476
HETATM    1  O1  UNL     1      -0.023   1.988  -1.246  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.094   1.046  -0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.386   0.563  -0.190  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.965   0.952  -0.719  1.00  0.00           S  
HETATM    5  C3  UNL     1       3.842  -0.205   0.171  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.876  -0.868   0.862  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.604  -0.473   0.678  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.470  -0.972   1.247  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.758  -0.510   0.999  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.981   0.505   0.150  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.401   0.783   0.084  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.954  -0.595   0.466  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.022  -0.919   1.507  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.911  -0.366   0.178  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.179  -1.698   1.540  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.659   1.451   0.922  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.745   1.115  -0.894  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.812  -1.261  -0.390  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.972  -0.535   0.840  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    7    7
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   13
CONECT   10   11
CONECT   11   12   16   17
CONECT   12   13   18   19
END
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SMILES for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

O=C1N2CCOC2=NC2=C1SC=C2
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INCHI for HMDB0244476 (2,3-Dihydro-5H-oxazolo(3,2-a)thieno(3,2-d)pyrimidin-5-one)

InChI=1S/C8H6N2O2S/c11-7-6-5(1-4-13-6)9-8-10(7)2-3-12-8/h1,4H,2-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DOTPHMDB
Chemical FormulaC8H6N2O2S
Average Molecular Weight194.21
Monoisotopic Molecular Weight194.014998615
IUPAC Name10-oxa-4-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),5,8-trien-2-one
Traditional Name10-oxa-4-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),5,8-trien-2-one
CAS Registry NumberNot Available
SMILES
O=C1N2CCOC2=NC2=C1SC=C2
InChI Identifier
InChI=1S/C8H6N2O2S/c11-7-6-5(1-4-13-6)9-8-10(7)2-3-12-8/h1,4H,2-3H2
InChI KeyBJAJDJDODCWPNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyrimidines
Sub ClassNot Available
Direct ParentThienopyrimidines
Alternative Parents
Substituents
  • Thienopyrimidine
  • Alkyl aryl ether
  • Pyrimidone
  • Pyrimidine
  • Heteroaromatic compound
  • Thiophene
  • Lactam
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID115046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129981
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]