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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:00:44 UTC

Update Date

2021-09-26 23:16:24 UTC

HMDB ID

HMDB0259073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tiazofurin adenine dinucleotide

Description

Tiazofurin adenine dinucleotide, also known as TCAD, belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review a small amount of articles have been published on Tiazofurin adenine dinucleotide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tiazofurin adenine dinucleotide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tiazofurin adenine dinucleotide 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


  Mrv1652309112123012D          

 43 47  0  0  0  0            999 V2000
   -5.1899    9.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   10.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624    9.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    9.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    8.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    8.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    7.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    7.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    6.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    7.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   11.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   11.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   11.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
  8 39  1  0  0  0  0
  7 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0259073
     RDKit          3D
Tiazofurin adenine dinucleotide
 68 72  0  0  0  0  0  0  0  0999 V2000
   10.8523    1.3302   -1.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    2.0644   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318    2.9028   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926    1.8263   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    2.5031    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    1.8424    1.2964 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    0.7689   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -0.2478   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    0.1354   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.0076   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -1.3770   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -0.5819   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -1.7364   -1.4514 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2477   -1.5759   -2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.2902   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.3260    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.3501    0.1876 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9280    1.1618    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.9542   -1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    0.4105    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.3933    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.8645    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -0.4066    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465   -0.5053    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -0.2378    0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    0.2321   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451    0.3031   -1.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.1170   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -0.2778   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4736    0.0672   -3.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9656   -0.7452   -0.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5718   -1.0633    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991   -0.9165    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.4515   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.5276    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    0.8489    2.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    1.6903    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    2.1873    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -2.1728    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -3.0944   -0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -1.4240    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -0.9848    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.9612   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175    0.4784   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    1.6431   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643    3.2375    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -0.5046   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.8225    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.4263   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -1.1141   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -3.7005   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.6116   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.5646   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    2.3440    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.6853    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.5482    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    0.5029   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4767    0.2317   -3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774    0.1095   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3600   -1.4689    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    0.3379    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.5560    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    2.4361    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.9152    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -2.5875    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -2.6501   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -2.0310    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -1.5864    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  7 43  2  0
 43  4  1  0
 41  8  1  0
 37 22  1  0
 34 25  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 15 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 26 57  1  0
 30 58  1  0
 30 59  1  0
 32 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
M  END


  Mrv1652309112123012D          

 43 47  0  0  0  0            999 V2000
   -5.1899    9.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   10.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624    9.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    9.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    8.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    8.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    7.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    7.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    6.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    7.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   11.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   11.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   11.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
  8 39  1  0  0  0  0
  7 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259073

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CSC(=N1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)

> <INCHI_KEY>
INQLNSVYIFCUML-UHFFFAOYSA-N

> <FORMULA>
C19H25N7O14P2S

> <MOLECULAR_WEIGHT>
669.45

> <EXACT_MASS>
669.065543683

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.38108699711345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-5.79761330830945

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1873715680534787

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.853643818382368

> <JCHEM_PKA_STRONGEST_BASIC>
4.009034566489214

> <JCHEM_POLAR_SURFACE_AREA>
327.27

> <JCHEM_REFRACTIVITY>
137.6931

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259073
     RDKit          3D
Tiazofurin adenine dinucleotide
 68 72  0  0  0  0  0  0  0  0999 V2000
   10.8523    1.3302   -1.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    2.0644   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318    2.9028   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926    1.8263   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    2.5031    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    1.8424    1.2964 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    0.7689   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -0.2478   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    0.1354   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.0076   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -1.3770   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -0.5819   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -1.7364   -1.4514 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2477   -1.5759   -2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.2902   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.3260    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.3501    0.1876 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9280    1.1618    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.9542   -1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    0.4105    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.3933    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.8645    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -0.4066    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465   -0.5053    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -0.2378    0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    0.2321   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451    0.3031   -1.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.1170   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -0.2778   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4736    0.0672   -3.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9656   -0.7452   -0.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5718   -1.0633    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991   -0.9165    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.4515   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.5276    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    0.8489    2.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    1.6903    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    2.1873    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -2.1728    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -3.0944   -0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -1.4240    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -0.9848    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.9612   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175    0.4784   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    1.6431   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643    3.2375    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -0.5046   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.8225    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.4263   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -1.1141   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -3.7005   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.6116   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.5646   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    2.3440    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.6853    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.5482    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    0.5029   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4767    0.2317   -3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774    0.1095   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3600   -1.4689    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    0.3379    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.5560    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    2.4361    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.9152    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -2.5875    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -2.6501   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -2.0310    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -1.5864    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  7 43  2  0
 43  4  1  0
 41  8  1  0
 37 22  1  0
 34 25  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 15 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 26 57  1  0
 30 58  1  0
 30 59  1  0
 32 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  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      -9.688  18.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.354  19.379   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.210  18.348   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -7.836  16.942   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -9.368  17.103   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -7.066  15.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.535  15.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.214  13.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.548  13.171   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.692  14.201   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.709  11.639   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.463  10.734   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -5.624   9.202   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -4.093   9.041   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.156   9.363   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.785   7.671   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -4.539   6.766   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -3.634   8.011   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.444   5.520   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.808  13.314   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.504  16.591   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.193  20.910   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.439  21.816   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      -6.786  21.537   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   24                                                            
CONECT   38   23                                                            
CONECT   39    8                                                            
CONECT   40    7                                                            
CONECT   41    2   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0259073
HETATM    1  N1  UNL     1      10.852   1.330  -1.790  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.447   2.064  -0.634  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.232   2.903  -0.149  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.093   1.826  -0.018  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.671   2.503   1.096  1.00  0.00           C  
HETATM    6  S1  UNL     1       7.117   1.842   1.296  1.00  0.00           S  
HETATM    7  C4  UNL     1       7.109   0.769  -0.005  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.113  -0.248  -0.524  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.818   0.135  -0.489  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.110  -1.008  -0.493  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.267  -1.377  -1.607  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.113  -0.582  -1.761  1.00  0.00           O  
HETATM   13  P1  UNL     1       0.819  -1.736  -1.451  1.00  0.00           P  
HETATM   14  O4  UNL     1      -0.248  -1.576  -2.393  1.00  0.00           O  
HETATM   15  O5  UNL     1       1.405  -3.290  -1.343  1.00  0.00           O  
HETATM   16  O6  UNL     1       0.290  -1.326   0.147  1.00  0.00           O  
HETATM   17  P2  UNL     1      -0.087   0.350   0.188  1.00  0.00           P  
HETATM   18  O7  UNL     1       0.928   1.162   0.922  1.00  0.00           O  
HETATM   19  O8  UNL     1      -0.197   0.954  -1.381  1.00  0.00           O  
HETATM   20  O9  UNL     1      -1.521   0.410   0.963  1.00  0.00           O  
HETATM   21  C8  UNL     1      -2.460   1.393   0.760  1.00  0.00           C  
HETATM   22  C9  UNL     1      -3.612   0.865   1.608  1.00  0.00           C  
HETATM   23  O10 UNL     1      -3.970  -0.407   1.149  1.00  0.00           O  
HETATM   24  C10 UNL     1      -5.346  -0.505   1.305  1.00  0.00           C  
HETATM   25  N2  UNL     1      -6.031  -0.238   0.082  1.00  0.00           N  
HETATM   26  C11 UNL     1      -5.593   0.232  -1.110  1.00  0.00           C  
HETATM   27  N3  UNL     1      -6.645   0.303  -1.970  1.00  0.00           N  
HETATM   28  C12 UNL     1      -7.762  -0.117  -1.352  1.00  0.00           C  
HETATM   29  C13 UNL     1      -9.065  -0.278  -1.738  1.00  0.00           C  
HETATM   30  N4  UNL     1      -9.474   0.067  -3.089  1.00  0.00           N  
HETATM   31  N5  UNL     1      -9.966  -0.745  -0.880  1.00  0.00           N  
HETATM   32  C14 UNL     1      -9.572  -1.063   0.387  1.00  0.00           C  
HETATM   33  N6  UNL     1      -8.299  -0.916   0.744  1.00  0.00           N  
HETATM   34  C15 UNL     1      -7.371  -0.451  -0.085  1.00  0.00           C  
HETATM   35  C16 UNL     1      -5.742   0.528   2.310  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.066   0.849   2.240  1.00  0.00           O  
HETATM   37  C17 UNL     1      -4.811   1.690   1.774  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.422   2.187   0.659  1.00  0.00           O  
HETATM   39  C18 UNL     1       4.954  -2.173   0.069  1.00  0.00           C  
HETATM   40  O13 UNL     1       5.272  -3.094  -0.936  1.00  0.00           O  
HETATM   41  C19 UNL     1       6.227  -1.424   0.409  1.00  0.00           C  
HETATM   42  O14 UNL     1       6.127  -0.985   1.722  1.00  0.00           O  
HETATM   43  N7  UNL     1       8.299   0.961  -0.556  1.00  0.00           N  
HETATM   44  H1  UNL     1      11.417   0.478  -1.653  1.00  0.00           H  
HETATM   45  H2  UNL     1      10.563   1.643  -2.724  1.00  0.00           H  
HETATM   46  H3  UNL     1       9.264   3.237   1.660  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.456  -0.505  -1.558  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.396  -0.822   0.449  1.00  0.00           H  
HETATM   49  H6  UNL     1       3.021  -2.426  -1.709  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.820  -1.114  -2.611  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.360  -3.701  -2.222  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.996   0.612  -1.864  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.738   1.565  -0.274  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.079   2.344   1.253  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.183   0.685   2.646  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.572  -1.548   1.601  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.581   0.503  -1.327  1.00  0.00           H  
HETATM   58  H15 UNL     1     -10.477   0.232  -3.263  1.00  0.00           H  
HETATM   59  H16 UNL     1      -8.777   0.109  -3.828  1.00  0.00           H  
HETATM   60  H17 UNL     1     -10.360  -1.469   1.039  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.378   0.338   3.343  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.208   1.556   1.592  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.755   2.436   2.605  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.015   2.915   0.191  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.544  -2.587   0.972  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.625  -2.650  -1.729  1.00  0.00           H  
HETATM   67  H24 UNL     1       7.146  -2.031   0.200  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.501  -1.586   2.235  1.00  0.00           H  
CONECT    1    2   44   45
CONECT    2    3    3    4
CONECT    4    5    5   43
CONECT    5    6   46
CONECT    6    7
CONECT    7    8   43   43
CONECT    8    9   41   47
CONECT    9   10
CONECT   10   11   39   48
CONECT   11   12   49   50
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   51
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   52
CONECT   20   21
CONECT   21   22   53   54
CONECT   22   23   37   55
CONECT   23   24
CONECT   24   25   35   56
CONECT   25   26   34
CONECT   26   27   27   57
CONECT   27   28
CONECT   28   29   29   34
CONECT   29   30   31
CONECT   30   58   59
CONECT   31   32   32
CONECT   32   33   60
CONECT   33   34   34
CONECT   35   36   37   61
CONECT   36   62
CONECT   37   38   63
CONECT   38   64
CONECT   39   40   41   65
CONECT   40   66
CONECT   41   42   67
CONECT   42   68
END

HMDB0259073
     RDKit          3D
Tiazofurin adenine dinucleotide
 68 72  0  0  0  0  0  0  0  0999 V2000
   10.8523    1.3302   -1.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    2.0644   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318    2.9028   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926    1.8263   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    2.5031    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    1.8424    1.2964 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    0.7689   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -0.2478   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    0.1354   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.0076   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -1.3770   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -0.5819   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -1.7364   -1.4514 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2477   -1.5759   -2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.2902   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.3260    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.3501    0.1876 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9280    1.1618    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.9542   -1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    0.4105    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.3933    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.8645    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -0.4066    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465   -0.5053    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -0.2378    0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    0.2321   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451    0.3031   -1.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.1170   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -0.2778   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4736    0.0672   -3.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9656   -0.7452   -0.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5718   -1.0633    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991   -0.9165    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.4515   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.5276    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    0.8489    2.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    1.6903    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    2.1873    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -2.1728    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -3.0944   -0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -1.4240    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -0.9848    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.9612   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175    0.4784   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    1.6431   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643    3.2375    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -0.5046   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.8225    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.4263   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -1.1141   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -3.7005   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.6116   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.5646   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    2.3440    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.6853    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.5482    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    0.5029   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4767    0.2317   -3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774    0.1095   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3600   -1.4689    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    0.3379    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.5560    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    2.4361    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.9152    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -2.5875    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -2.6501   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -2.0310    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -1.5864    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  7 43  2  0
 43  4  1  0
 41  8  1  0
 37 22  1  0
 34 25  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 15 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 26 57  1  0
 30 58  1  0
 30 59  1  0
 32 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1,3-thiazole-4-carboximidate	HMDB
TCAD	MeSH
Thiazole-4-carboxamide adenine dinucleotide	MeSH

Chemical Formula

C₁₉H₂₅N₇O₁₄P₂S

Average Molecular Weight

669.45

Monoisotopic Molecular Weight

669.065543683

IUPAC Name

[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Traditional Name

{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CSC(=N1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O

InChI Identifier

InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)

InChI Key

INQLNSVYIFCUML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
2-heteroaryl carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Monoalkyl phosphate
2,4-disubstituted 1,3-thiazole
Aminopyrimidine
Pyrimidine
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Thiazole
Imidazole
Heteroaromatic compound
Oxolane
Azole
Carboxamide group
Amino acid or derivatives
Secondary alcohol
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Alcohol
Organic nitrogen compound
Organonitrogen compound
Amine
Primary amine
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-5.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	327.27 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	137.69 m³·mol⁻¹	ChemAxon
Polarizability	58.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	191.669	30932474
DeepCCS	[M-H]-	189.293	30932474
DeepCCS	[M-2H]-	223.039	30932474
DeepCCS	[M+Na]+	198.812	30932474
AllCCS	[M+H]+	229.7	32859911
AllCCS	[M+H-H2O]+	229.0	32859911
AllCCS	[M+NH4]+	230.3	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	221.2	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tiazofurin adenine dinucleotide	NC(=O)C1=CSC(=N1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O	5267.6	Standard polar	33892256
Tiazofurin adenine dinucleotide	NC(=O)C1=CSC(=N1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O	3533.4	Standard non polar	33892256
Tiazofurin adenine dinucleotide	NC(=O)C1=CSC(=N1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O	5867.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazofurin adenine dinucleotide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	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

299542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

337960

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 Tiazofurin adenine dinucleotide (HMDB0259073)

MOL for HMDB0259073 (Tiazofurin adenine dinucleotide)

3D MOL for HMDB0259073 (Tiazofurin adenine dinucleotide)

3D SDF for HMDB0259073 (Tiazofurin adenine dinucleotide)

3D-SDF for HMDB0259073 (Tiazofurin adenine dinucleotide)

PDB for HMDB0259073 (Tiazofurin adenine dinucleotide)

3D PDB for HMDB0259073 (Tiazofurin adenine dinucleotide)

SMILES for HMDB0259073 (Tiazofurin adenine dinucleotide)

INCHI for HMDB0259073 (Tiazofurin adenine dinucleotide)

Structure for HMDB0259073 (Tiazofurin adenine dinucleotide)

3D Structure for HMDB0259073 (Tiazofurin adenine dinucleotide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra