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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (31) Show 31 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:48:16 UTC

HMDB ID

HMDB0000998

Secondary Accession Numbers

HMDB00998

Metabolite Identification

Common Name

dCTP

Description

dCTP, also known as deoxy-CTP, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dCTP is an extremely weak basic (essentially neutral) compound (based on its pKa). dCTP exists in all living species, ranging from bacteria to humans. Within humans, dCTP participates in a number of enzymatic reactions. In particular, cytidine triphosphate and dCTP can be biosynthesized from uridine triphosphate through its interaction with the enzyme CTP synthase 1. In addition, dCTP can be biosynthesized from dCDP; which is catalyzed by the enzyme nucleoside diphosphate kinase 6. In humans, dCTP is involved in the metabolic disorder called the beta-ureidopropionase deficiency pathway. Outside of the human body, dCTP is found, on average, in the highest concentration within beers. dCTP has also been detected, but not quantified in, several different foods, such as common verbena, ryes, sorghums, white lupines, and mugworts. This could make dCTP a potential biomarker for the consumption of these foods. A 2'-deoxycytidine phosphate having cytosine as the nucleobase.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309152017312D          

 28 29  0  0  0  0            999 V2000
   -3.5255    0.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8388    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588    0.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0984    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 14  1  0  0  0  0
 13 14  1  0  0  0  0
  1  9  2  0  0  0  0
 16 14  1  1  0  0  0
 19  3  1  1  0  0  0
 18  4  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 24  1  0  0  0  0
 11  2  1  0  0  0  0
M  END

HMDB0000998
     RDKit          3D
dCTP
 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.4033    0.7004    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159    0.3970    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    0.3483   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.0484   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.2024    0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -0.5105    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3331   -1.2998   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.2760   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -2.3639    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.0276    0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2844    0.8555    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    0.1401    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.9905   -0.2757 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4293    2.4152   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.3072   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.9065    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.0906    0.0725 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4330    2.2128   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    1.6315    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.2706   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -0.9785   -0.0417 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0298   -1.9436   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1373    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -1.8814    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    0.5774    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -0.1495    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -0.3726    2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    0.1399    1.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.0336   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7769    1.5954    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    0.5483   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    0.0181   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -1.1171    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.3167   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -0.7354   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -1.2663   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -2.9026    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2058    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.1791   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.7370    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.9896   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    2.5720    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    1.0153   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -2.7666    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  2  0
 21 23  1  0
 21 24  1  0
 10 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  2  0
 25  6  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 15 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv1652309152017312D          

 28 29  0  0  0  0            999 V2000
   -3.5255    0.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8388    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588    0.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0984    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 14  1  0  0  0  0
 13 14  1  0  0  0  0
  1  9  2  0  0  0  0
 16 14  1  1  0  0  0
 19  3  1  1  0  0  0
 18  4  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 24  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000998

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20574260956348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-3.2940417321574436

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.533823586949926

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9942092425522997

> <JCHEM_PKA_STRONGEST_BASIC>
0.21057719048859547

> <JCHEM_POLAR_SURFACE_AREA>
247.96999999999994

> <JCHEM_REFRACTIVITY>
85.6528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dCTP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000998
     RDKit          3D
dCTP
 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.4033    0.7004    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159    0.3970    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    0.3483   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.0484   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.2024    0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -0.5105    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3331   -1.2998   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.2760   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -2.3639    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.0276    0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2844    0.8555    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    0.1401    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.9905   -0.2757 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4293    2.4152   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.3072   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.9065    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.0906    0.0725 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4330    2.2128   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    1.6315    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.2706   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -0.9785   -0.0417 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0298   -1.9436   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1373    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -1.8814    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    0.5774    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -0.1495    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -0.3726    2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    0.1399    1.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.0336   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7769    1.5954    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    0.5483   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    0.0181   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -1.1171    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.3167   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -0.7354   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -1.2663   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -2.9026    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2058    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.1791   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.7370    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.9896   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    2.5720    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    1.0153   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -2.7666    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  2  0
 21 23  1  0
 21 24  1  0
 10 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  2  0
 25  6  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 15 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  O   UNK     0      -6.581   1.737   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      -9.253  -2.885   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.087  -0.573   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.957   2.885   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.249   0.197   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       2.585  -0.573   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       1.815  -1.906   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.355  -1.906   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.583   0.197   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.917  -0.573   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.917  -2.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.583  -2.883   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.250  -2.113   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.250  -0.573   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.662  -0.725   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.908   0.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.432   1.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.892   1.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.416   0.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.917   0.197   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0       5.253  -0.573   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       4.483  -1.906   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.023  -1.906   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.585   0.197   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       7.921  -0.573   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       9.253   0.197   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.151  -1.906   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.691  -1.906   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3    5   19                                                       
CONECT    4   18                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   14    1                                                  
CONECT   10    9   11                                                       
CONECT   11   12   10    2                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   16                                                  
CONECT   15   16   19                                                       
CONECT   16   17   15   14                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19    4                                                  
CONECT   19   18   15    3                                                  
CONECT   20   21    6                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25   21                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0000998
HETATM    1  N1  UNL     1      -8.403   0.700   0.074  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.016   0.397   0.167  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.208   0.348  -0.939  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.863   0.048  -0.798  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.298  -0.202   0.394  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.928  -0.511   0.559  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.333  -1.300  -0.615  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.864  -1.276  -0.171  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.686  -2.364   0.667  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.823  -0.028   0.653  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.284   0.855   0.132  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.474   0.140   0.263  1.00  0.00           O  
HETATM   13  P1  UNL     1       2.812   0.990  -0.276  1.00  0.00           P  
HETATM   14  O3  UNL     1       2.429   2.415  -0.563  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.392   0.307  -1.731  1.00  0.00           O  
HETATM   16  O5  UNL     1       4.100   0.906   0.833  1.00  0.00           O  
HETATM   17  P2  UNL     1       5.583   1.091   0.072  1.00  0.00           P  
HETATM   18  O6  UNL     1       5.433   2.213  -0.949  1.00  0.00           O  
HETATM   19  O7  UNL     1       6.696   1.632   1.222  1.00  0.00           O  
HETATM   20  O8  UNL     1       6.101  -0.271  -0.732  1.00  0.00           O  
HETATM   21  P3  UNL     1       7.468  -0.978  -0.042  1.00  0.00           P  
HETATM   22  O9  UNL     1       8.030  -1.944  -1.081  1.00  0.00           O  
HETATM   23  O10 UNL     1       8.665   0.137   0.306  1.00  0.00           O  
HETATM   24  O11 UNL     1       7.105  -1.881   1.325  1.00  0.00           O  
HETATM   25  O12 UNL     1      -2.073   0.577   0.576  1.00  0.00           O  
HETATM   26  C9  UNL     1      -5.108  -0.149   1.465  1.00  0.00           C  
HETATM   27  O13 UNL     1      -4.663  -0.373   2.634  1.00  0.00           O  
HETATM   28  N3  UNL     1      -6.425   0.140   1.364  1.00  0.00           N  
HETATM   29  H1  UNL     1      -9.071   0.034  -0.359  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.777   1.595   0.438  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.646   0.548  -1.912  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.257   0.018  -1.683  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.697  -1.117   1.459  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.726  -2.317  -0.658  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.369  -0.735  -1.551  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.194  -1.266  -1.039  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.507  -2.903   0.801  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.619  -0.206   1.728  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.082   1.179  -0.900  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.380   1.737   0.807  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.690   0.990  -2.356  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.509   2.572   1.463  1.00  0.00           H  
HETATM   43  H15 UNL     1       8.541   1.015  -0.119  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.780  -2.767   1.019  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   28   28
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6   26
CONECT    6    7   25   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   37
CONECT   10   11   25   38
CONECT   11   12   39   40
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   41
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   42
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   43
CONECT   24   44
CONECT   26   27   27   28
END

HMDB0000998
     RDKit          3D
dCTP
 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.4033    0.7004    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159    0.3970    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    0.3483   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.0484   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.2024    0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -0.5105    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3331   -1.2998   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.2760   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -2.3639    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.0276    0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2844    0.8555    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    0.1401    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.9905   -0.2757 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4293    2.4152   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.3072   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.9065    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.0906    0.0725 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4330    2.2128   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    1.6315    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.2706   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -0.9785   -0.0417 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0298   -1.9436   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1373    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -1.8814    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    0.5774    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -0.1495    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -0.3726    2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    0.1399    1.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.0336   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7769    1.5954    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    0.5483   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    0.0181   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -1.1171    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.3167   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -0.7354   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -1.2663   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -2.9026    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2058    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.1791   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.7370    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.9896   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    2.5720    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    1.0153   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -2.7666    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  2  0
 21 23  1  0
 21 24  1  0
 10 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  2  0
 25  6  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 15 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxycytidine 5'-triphosphate	ChEBI
Deoxycytidine 5'-triphosphate	ChEBI
Deoxycytidine triphosphate	ChEBI
2'-Deoxycytidine 5'-triphosphoric acid	Generator
Deoxycytidine 5'-triphosphoric acid	Generator
Deoxycytidine triphosphoric acid	Generator
2'-Deoxycytidine-5'-triphosphate	HMDB
Deoxy-CTP	HMDB
Deoxycytidine-triphosphate	HMDB
2'-Deoxycytidine 5'-triphosphate, 3H-labeled	HMDB
2'-Deoxycytidine 5'-triphosphate, p-(32)p-labeled	HMDB
2'-Deoxycytidine 5'-triphosphate, magnesium salt	HMDB
2'-Deoxycytidine 5'-triphosphate, p''-(32)p-labeled	HMDB
2'-DeoxyCTP	HMDB
2'-Deoxycytidine 5'-(tetrahydrogen triphosphate)	HMDB
2’-DeoxyCTP	HMDB
2’-Deoxycytidine 5’-(tetrahydrogen triphosphate)	HMDB
2’-Deoxycytidine 5’-triphosphate	HMDB
5'-DCTP	HMDB
5’-DCTP	HMDB
Deoxy-5'-CTP	HMDB
Deoxy-5’-CTP	HMDB
Deoxycytidine 5’-triphosphate	HMDB
dCTP	HMDB

Chemical Formula

C₉H₁₆N₃O₁₃P₃

Average Molecular Weight

467.1569

Monoisotopic Molecular Weight

466.989597149

IUPAC Name

({[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

dCTP

CAS Registry Number

2056-98-6

SMILES

NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChI Key

RGWHQCVHVJXOKC-SHYZEUOFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside triphosphate
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

2'-deoxycytidine phosphate (CHEBI:16311 )
pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:16311 )
Deoxyribonucleotides (C00458 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 7877593)

Cellular substructure

Cytoplasm (HMDB: HMDB0000998)

Organelle

Mitochondrion (HMDB: HMDB0000998)
Nucleus (HMDB: HMDB0000998)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000998)

Source

Exogenous

Exogenous (HMDB: HMDB0000998)

Food

Food (HMDB: HMDB0000998)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0000998)

Plant

Animal

Animal (HMDB: HMDB0000998)

Process

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0000998)

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	176.922	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000112
[M+H]+	Not Available	185.387	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000112

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-3.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.99	ChemAxon
pKa (Strongest Basic)	0.21	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.493	31661259
DarkChem	[M-H]-	192.694	31661259
AllCCS	[M+H]+	191.145	32859911
AllCCS	[M-H]-	183.583	32859911
DeepCCS	[M+H]+	156.624	30932474
DeepCCS	[M-H]-	153.426	30932474
DeepCCS	[M-2H]-	187.576	30932474
DeepCCS	[M+Na]+	163.94	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.05 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6962 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	518.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	414.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	32.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	297.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	294.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	887.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	560.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	77.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	602.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	896.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	572.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dCTP	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	4536.8	Standard polar	33892256
dCTP	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	3028.3	Standard non polar	33892256
dCTP	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	4216.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dCTP,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	3798.8	Semi standard non polar	33892256
dCTP,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3827.9	Semi standard non polar	33892256
dCTP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3843.7	Semi standard non polar	33892256
dCTP,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3826.2	Semi standard non polar	33892256
dCTP,1TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3829.0	Semi standard non polar	33892256
dCTP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3762.8	Semi standard non polar	33892256
dCTP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3494.2	Standard non polar	33892256
dCTP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	6039.1	Standard polar	33892256
dCTP,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3764.8	Semi standard non polar	33892256
dCTP,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3563.3	Standard non polar	33892256
dCTP,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5838.7	Standard polar	33892256
dCTP,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3809.6	Semi standard non polar	33892256
dCTP,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3608.1	Standard non polar	33892256
dCTP,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5846.8	Standard polar	33892256
dCTP,2TMS,isomer #12	C[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	3819.9	Semi standard non polar	33892256
dCTP,2TMS,isomer #12	C[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	3631.4	Standard non polar	33892256
dCTP,2TMS,isomer #12	C[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	6069.2	Standard polar	33892256
dCTP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3771.9	Semi standard non polar	33892256
dCTP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3506.7	Standard non polar	33892256
dCTP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	6104.9	Standard polar	33892256
dCTP,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3751.7	Semi standard non polar	33892256
dCTP,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3491.2	Standard non polar	33892256
dCTP,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	6065.1	Standard polar	33892256
dCTP,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3785.2	Semi standard non polar	33892256
dCTP,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3535.5	Standard non polar	33892256
dCTP,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	6122.7	Standard polar	33892256
dCTP,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3784.6	Semi standard non polar	33892256
dCTP,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3590.7	Standard non polar	33892256
dCTP,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5805.9	Standard polar	33892256
dCTP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3774.6	Semi standard non polar	33892256
dCTP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3576.9	Standard non polar	33892256
dCTP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	5797.3	Standard polar	33892256
dCTP,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3829.7	Semi standard non polar	33892256
dCTP,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3613.3	Standard non polar	33892256
dCTP,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	5800.5	Standard polar	33892256
dCTP,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3778.6	Semi standard non polar	33892256
dCTP,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3592.8	Standard non polar	33892256
dCTP,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5846.4	Standard polar	33892256
dCTP,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3836.9	Semi standard non polar	33892256
dCTP,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3630.8	Standard non polar	33892256
dCTP,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	5815.5	Standard polar	33892256
dCTP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3674.7	Semi standard non polar	33892256
dCTP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3517.5	Standard non polar	33892256
dCTP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5638.4	Standard polar	33892256
dCTP,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3777.6	Semi standard non polar	33892256
dCTP,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3666.2	Standard non polar	33892256
dCTP,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	5282.5	Standard polar	33892256
dCTP,3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3686.0	Semi standard non polar	33892256
dCTP,3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3585.6	Standard non polar	33892256
dCTP,3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5456.4	Standard polar	33892256
dCTP,3TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3759.2	Semi standard non polar	33892256
dCTP,3TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3646.5	Standard non polar	33892256
dCTP,3TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5360.3	Standard polar	33892256
dCTP,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3734.7	Semi standard non polar	33892256
dCTP,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3673.7	Standard non polar	33892256
dCTP,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	5482.3	Standard polar	33892256
dCTP,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3686.1	Semi standard non polar	33892256
dCTP,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3591.8	Standard non polar	33892256
dCTP,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5480.3	Standard polar	33892256
dCTP,3TMS,isomer #15	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3765.8	Semi standard non polar	33892256
dCTP,3TMS,isomer #15	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3662.7	Standard non polar	33892256
dCTP,3TMS,isomer #15	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5340.8	Standard polar	33892256
dCTP,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3732.8	Semi standard non polar	33892256
dCTP,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3693.7	Standard non polar	33892256
dCTP,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	5441.6	Standard polar	33892256
dCTP,3TMS,isomer #17	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3761.7	Semi standard non polar	33892256
dCTP,3TMS,isomer #17	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3632.9	Standard non polar	33892256
dCTP,3TMS,isomer #17	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	5383.0	Standard polar	33892256
dCTP,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3732.3	Semi standard non polar	33892256
dCTP,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3668.1	Standard non polar	33892256
dCTP,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	5532.8	Standard polar	33892256
dCTP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3659.8	Semi standard non polar	33892256
dCTP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3502.7	Standard non polar	33892256
dCTP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5648.0	Standard polar	33892256
dCTP,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3733.6	Semi standard non polar	33892256
dCTP,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3575.6	Standard non polar	33892256
dCTP,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	5563.4	Standard polar	33892256
dCTP,3TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3662.6	Semi standard non polar	33892256
dCTP,3TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3515.1	Standard non polar	33892256
dCTP,3TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	5672.2	Standard polar	33892256
dCTP,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3729.0	Semi standard non polar	33892256
dCTP,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3586.5	Standard non polar	33892256
dCTP,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	5548.4	Standard polar	33892256
dCTP,3TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3659.3	Semi standard non polar	33892256
dCTP,3TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3490.0	Standard non polar	33892256
dCTP,3TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5676.7	Standard polar	33892256
dCTP,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3714.1	Semi standard non polar	33892256
dCTP,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3567.0	Standard non polar	33892256
dCTP,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5615.9	Standard polar	33892256
dCTP,3TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	3690.1	Semi standard non polar	33892256
dCTP,3TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	3606.3	Standard non polar	33892256
dCTP,3TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	5756.2	Standard polar	33892256
dCTP,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3682.5	Semi standard non polar	33892256
dCTP,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3604.3	Standard non polar	33892256
dCTP,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	5437.7	Standard polar	33892256
dCTP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3620.1	Semi standard non polar	33892256
dCTP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3501.0	Standard non polar	33892256
dCTP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	5307.6	Standard polar	33892256
dCTP,4TMS,isomer #10	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3654.2	Semi standard non polar	33892256
dCTP,4TMS,isomer #10	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3597.5	Standard non polar	33892256
dCTP,4TMS,isomer #10	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5293.3	Standard polar	33892256
dCTP,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3652.4	Semi standard non polar	33892256
dCTP,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3570.9	Standard non polar	33892256
dCTP,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5103.8	Standard polar	33892256
dCTP,4TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3744.4	Semi standard non polar	33892256
dCTP,4TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3655.5	Standard non polar	33892256
dCTP,4TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	4926.2	Standard polar	33892256
dCTP,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3698.3	Semi standard non polar	33892256
dCTP,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3695.4	Standard non polar	33892256
dCTP,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4970.7	Standard polar	33892256
dCTP,4TMS,isomer #14	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3754.5	Semi standard non polar	33892256
dCTP,4TMS,isomer #14	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3632.5	Standard non polar	33892256
dCTP,4TMS,isomer #14	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4975.9	Standard polar	33892256
dCTP,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3700.8	Semi standard non polar	33892256
dCTP,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3669.7	Standard non polar	33892256
dCTP,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	5082.2	Standard polar	33892256
dCTP,4TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3749.9	Semi standard non polar	33892256
dCTP,4TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3641.2	Standard non polar	33892256
dCTP,4TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4952.1	Standard polar	33892256
dCTP,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3698.1	Semi standard non polar	33892256
dCTP,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3692.4	Standard non polar	33892256
dCTP,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	5022.6	Standard polar	33892256
dCTP,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3698.7	Semi standard non polar	33892256
dCTP,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3656.5	Standard non polar	33892256
dCTP,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	5098.7	Standard polar	33892256
dCTP,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3705.0	Semi standard non polar	33892256
dCTP,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3599.3	Standard non polar	33892256
dCTP,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	5083.1	Standard polar	33892256
dCTP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3620.1	Semi standard non polar	33892256
dCTP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3475.3	Standard non polar	33892256
dCTP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5351.3	Standard polar	33892256
dCTP,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3703.1	Semi standard non polar	33892256
dCTP,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3578.5	Standard non polar	33892256
dCTP,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5184.6	Standard polar	33892256
dCTP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3659.8	Semi standard non polar	33892256
dCTP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3604.5	Standard non polar	33892256
dCTP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	5239.9	Standard polar	33892256
dCTP,4TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3622.3	Semi standard non polar	33892256
dCTP,4TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3485.8	Standard non polar	33892256
dCTP,4TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5341.7	Standard polar	33892256
dCTP,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3693.4	Semi standard non polar	33892256
dCTP,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3594.4	Standard non polar	33892256
dCTP,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5138.2	Standard polar	33892256
dCTP,4TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3655.3	Semi standard non polar	33892256
dCTP,4TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3623.5	Standard non polar	33892256
dCTP,4TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5183.4	Standard polar	33892256
dCTP,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3698.1	Semi standard non polar	33892256
dCTP,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3568.3	Standard non polar	33892256
dCTP,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	5208.3	Standard polar	33892256
dCTP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3598.4	Semi standard non polar	33892256
dCTP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3440.0	Standard non polar	33892256
dCTP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4996.4	Standard polar	33892256
dCTP,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3699.0	Semi standard non polar	33892256
dCTP,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3654.3	Standard non polar	33892256
dCTP,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	4616.0	Standard polar	33892256
dCTP,5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3711.0	Semi standard non polar	33892256
dCTP,5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3623.7	Standard non polar	33892256
dCTP,5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4691.2	Standard polar	33892256
dCTP,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3700.4	Semi standard non polar	33892256
dCTP,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3638.3	Standard non polar	33892256
dCTP,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	4633.2	Standard polar	33892256
dCTP,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3686.2	Semi standard non polar	33892256
dCTP,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3568.6	Standard non polar	33892256
dCTP,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	4715.3	Standard polar	33892256
dCTP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3650.9	Semi standard non polar	33892256
dCTP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3587.4	Standard non polar	33892256
dCTP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4751.2	Standard polar	33892256
dCTP,5TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3694.6	Semi standard non polar	33892256
dCTP,5TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3543.1	Standard non polar	33892256
dCTP,5TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4788.9	Standard polar	33892256
dCTP,5TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3667.4	Semi standard non polar	33892256
dCTP,5TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3568.7	Standard non polar	33892256
dCTP,5TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4883.0	Standard polar	33892256
dCTP,5TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3686.5	Semi standard non polar	33892256
dCTP,5TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3553.5	Standard non polar	33892256
dCTP,5TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4741.0	Standard polar	33892256
dCTP,5TMS,isomer #7	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3652.8	Semi standard non polar	33892256
dCTP,5TMS,isomer #7	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3588.8	Standard non polar	33892256
dCTP,5TMS,isomer #7	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4801.6	Standard polar	33892256
dCTP,5TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3659.6	Semi standard non polar	33892256
dCTP,5TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3552.6	Standard non polar	33892256
dCTP,5TMS,isomer #8	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4907.5	Standard polar	33892256
dCTP,5TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3739.7	Semi standard non polar	33892256
dCTP,5TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3619.2	Standard non polar	33892256
dCTP,5TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4514.1	Standard polar	33892256
dCTP,6TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3671.2	Semi standard non polar	33892256
dCTP,6TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3519.7	Standard non polar	33892256
dCTP,6TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4327.2	Standard polar	33892256
dCTP,6TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3681.1	Semi standard non polar	33892256
dCTP,6TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3548.0	Standard non polar	33892256
dCTP,6TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4419.2	Standard polar	33892256
dCTP,6TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3689.6	Semi standard non polar	33892256
dCTP,6TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3515.6	Standard non polar	33892256
dCTP,6TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4490.1	Standard polar	33892256
dCTP,6TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3671.5	Semi standard non polar	33892256
dCTP,6TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3530.9	Standard non polar	33892256
dCTP,6TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4436.8	Standard polar	33892256
dCTP,6TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3732.2	Semi standard non polar	33892256
dCTP,6TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3590.9	Standard non polar	33892256
dCTP,6TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4233.6	Standard polar	33892256
dCTP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	4032.8	Semi standard non polar	33892256
dCTP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	4077.4	Semi standard non polar	33892256
dCTP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	4091.2	Semi standard non polar	33892256
dCTP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	4068.9	Semi standard non polar	33892256
dCTP,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4099.3	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	4174.2	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	3858.5	Standard non polar	33892256
dCTP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	6087.8	Standard polar	33892256
dCTP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	4195.3	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3874.7	Standard non polar	33892256
dCTP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5953.6	Standard polar	33892256
dCTP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4289.8	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3965.9	Standard non polar	33892256
dCTP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5896.0	Standard polar	33892256
dCTP,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	4212.4	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	3977.8	Standard non polar	33892256
dCTP,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	5977.3	Standard polar	33892256
dCTP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4176.9	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3867.0	Standard non polar	33892256
dCTP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	6133.2	Standard polar	33892256
dCTP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4178.1	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3861.3	Standard non polar	33892256
dCTP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	6105.2	Standard polar	33892256
dCTP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4246.4	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3924.9	Standard non polar	33892256
dCTP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	6052.4	Standard polar	33892256
dCTP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4201.4	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3911.6	Standard non polar	33892256
dCTP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5904.8	Standard polar	33892256
dCTP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4197.5	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3903.2	Standard non polar	33892256
dCTP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	5905.6	Standard polar	33892256
dCTP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4291.1	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3960.0	Standard non polar	33892256
dCTP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	5857.4	Standard polar	33892256
dCTP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	4198.5	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3913.5	Standard non polar	33892256
dCTP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5930.5	Standard polar	33892256
dCTP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4284.9	Semi standard non polar	33892256
dCTP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	3969.7	Standard non polar	33892256
dCTP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	5850.3	Standard polar	33892256
dCTP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4286.4	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3964.7	Standard non polar	33892256
dCTP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5726.3	Standard polar	33892256
dCTP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4402.6	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4119.2	Standard non polar	33892256
dCTP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	5434.0	Standard polar	33892256
dCTP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4309.7	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3985.6	Standard non polar	33892256
dCTP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5603.4	Standard polar	33892256
dCTP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4398.5	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4119.8	Standard non polar	33892256
dCTP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5524.8	Standard polar	33892256
dCTP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	4336.0	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	4153.6	Standard non polar	33892256
dCTP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	5575.4	Standard polar	33892256
dCTP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	4296.6	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3993.1	Standard non polar	33892256
dCTP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5593.4	Standard polar	33892256
dCTP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4396.8	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4131.6	Standard non polar	33892256
dCTP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5475.1	Standard polar	33892256
dCTP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4335.5	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4166.1	Standard non polar	33892256
dCTP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	5517.3	Standard polar	33892256
dCTP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4394.6	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4084.1	Standard non polar	33892256
dCTP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	5559.7	Standard polar	33892256
dCTP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4326.6	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4164.7	Standard non polar	33892256
dCTP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	5609.8	Standard polar	33892256
dCTP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4291.2	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3958.7	Standard non polar	33892256
dCTP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5759.9	Standard polar	33892256
dCTP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4361.9	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4072.7	Standard non polar	33892256
dCTP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	5669.3	Standard polar	33892256
dCTP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4286.2	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3972.0	Standard non polar	33892256
dCTP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5749.7	Standard polar	33892256
dCTP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4358.7	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4082.5	Standard non polar	33892256
dCTP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	5630.0	Standard polar	33892256
dCTP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4287.4	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3937.7	Standard non polar	33892256
dCTP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5800.5	Standard polar	33892256
dCTP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4355.6	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4083.5	Standard non polar	33892256
dCTP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5707.7	Standard polar	33892256
dCTP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	4295.0	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	4104.9	Standard non polar	33892256
dCTP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	5751.6	Standard polar	33892256
dCTP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4296.7	Semi standard non polar	33892256
dCTP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4019.3	Standard non polar	33892256
dCTP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	5541.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - dCTP GC-EI-TOF (Non-derivatized)	splash10-03di-1900000000-3d90990d3831fc38abb6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - dCTP GC-EI-TOF (Non-derivatized)	splash10-03di-1900000000-3d90990d3831fc38abb6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9734200000-676373c19e4530dc2572	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (1 TMS) - 70eV, Positive	splash10-00dm-9207110000-47dd719accdfad2d1bb7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCTP GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 16V, negative-QTOF	splash10-014i-0100900000-0c4be9d6bd044dcc30a0	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 21V, negative-QTOF	splash10-066r-0703900000-fba71bd6110938a88717	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 28V, negative-QTOF	splash10-0a4i-0903100000-bc9ee1b07578fee8fe60	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 34V, negative-QTOF	splash10-0a4i-1912000000-502a328c4dd3b85b1261	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 41V, negative-QTOF	splash10-0a4i-3910000000-24e79fde8d9f943e5918	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 47V, negative-QTOF	splash10-0a6r-7910000000-97e0df7b280b0847ad0e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 56V, negative-QTOF	splash10-056r-9600000000-76ddb7ea2b1e0425b8bf	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 64V, negative-QTOF	splash10-004i-9300000000-d6ad5706c5825292a03c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 77V, negative-QTOF	splash10-004i-9100000000-df323aba3fe0d34ef447	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, negative-QTOF	splash10-014i-0419100000-8e37a6184a56a1ce0b9e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, negative-QTOF	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, negative-QTOF	splash10-0a4i-0190000000-e5ee855f41773e79d603	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, negative-QTOF	splash10-0a4r-1950000000-00c42d75643af2669e6b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, negative-QTOF	splash10-014r-0119100000-ec7aadc4870ab3921ecc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, negative-QTOF	splash10-052r-0691000000-113e1278b4a989de2daa	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, positive-QTOF	splash10-0006-0900400000-65f4077bcb5020b2d9a1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP n/a 32V, positive-QTOF	splash10-00di-0102900000-863c74032b703a479a57	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 3V, positive-QTOF	splash10-014i-0100900000-764a12da50ad51ce0497	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCTP Orbitrap 12V, positive-QTOF	splash10-03di-0900200000-7b013855e19e8393c74d	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCTP 10V, Positive-QTOF	splash10-03di-0900000000-939cbd147b029e517cc1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCTP 20V, Positive-QTOF	splash10-03di-2911000000-f4b496ca2bd6dcb38361	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCTP 40V, Positive-QTOF	splash10-03di-4900000000-a5e5fd690ddf51310279	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCTP 10V, Negative-QTOF	splash10-00xu-4110900000-42349a9362c5d3d7c6ef	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCTP 20V, Negative-QTOF	splash10-057r-9540100000-7a06dee6889dcffec4e9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCTP 40V, Negative-QTOF	splash10-056r-9610000000-0a85daf50b374c5ac8ba	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria
Nucleus

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pyrimidine metabolism	Not Available
Beta Ureidopropionase Deficiency		Not Available
UMP Synthase Deficiency (Orotic Aciduria)		Not Available
Dihydropyrimidinase Deficiency		Not Available
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	29.0 +/- 19.0 uM	Adult (>18 years old)	Both	Normal	7877593	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03258

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022359

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxycytidine triphosphate

METLIN ID

5929

PubChem Compound

65091

PDB ID

Not Available

ChEBI ID

16311

Food Biomarker Ontology

Not Available

VMH ID

DCTP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hinz M; Gottschling D; Eritja R; Seliger H Synthesis and properties of 2'-deoxycytidine triphosphate carrying c-myc tag sequence. Nucleosides, nucleotides & nucleic acids (2000), 19(10-12), 1543-52.

Material Safety Data Sheet (MSDS)

Not Available

General References

Yamauchi T, Ueda T: A sensitive new method for clinically monitoring cytarabine concentrations at the DNA level in leukemic cells. Biochem Pharmacol. 2005 Jun 15;69(12):1795-803. Epub 2005 Apr 26. [PubMed:15935150 ]
Brzezianska E, Zdzieszynska M, Gos R, Lewinski A: [Genetic analysis of rhodopsin and peripherin genes in patients with autosomal dominant retinitis pigmentosa (adRP) in Polish families]. Klin Oczna. 2004;106(6):743-8. [PubMed:15787173 ]
van 't Wout AB: Gene expression profiling of HIV-1 infection using cDNA microarrays. Methods Mol Biol. 2005;304:455-9. [PubMed:16061997 ]
Moriarty TJ, Marie-Egyptienne DT, Autexier C: Regulation of 5' template usage and incorporation of noncognate nucleotides by human telomerase. RNA. 2005 Sep;11(9):1448-60. [PubMed:16120835 ]
Choi JY, Guengerich FP: Adduct size limits efficient and error-free bypass across bulky N2-guanine DNA lesions by human DNA polymerase eta. J Mol Biol. 2005 Sep 9;352(1):72-90. [PubMed:16061253 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Only showing the first 10 proteins. There are 31 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Uridine-cytidine kinase 1

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK1
Uniprot ID:: Q9HA47
Molecular weight:: 22760.43

Reactions

dCTP + Uridine → dCDP + Uridine 5'-monophosphate	details
dCTP + Cytidine → dCDP + Cytidine monophosphate	details

Enzyme Details

2. Nucleoside diphosphate kinase, mitochondrial

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:: NME4
Uniprot ID:: O00746
Molecular weight:: 20658.45

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

3. Nucleoside diphosphate kinase A

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:: NME1
Uniprot ID:: P15531
Molecular weight:: 17148.635

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

4. Nucleoside diphosphate kinase 7

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:: NME7
Uniprot ID:: Q9Y5B8
Molecular weight:: 42491.365

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

5. Nucleoside diphosphate kinase B

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:: NME2
Uniprot ID:: P22392
Molecular weight:: 30136.92

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

6. Nucleoside diphosphate kinase 3

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:: NME3
Uniprot ID:: Q13232
Molecular weight:: 19014.85

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

7. Nucleoside diphosphate kinase 6

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Inhibitor of p53-induced apoptosis.
Gene Name:: NME6
Uniprot ID:: O75414
Molecular weight:: 22002.965

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

8. DNA polymerase beta

General function:: Involved in DNA binding
Specific function:: Repair polymerase that plays a key role in base-excision repair. Has 5'-deoxyribose-5-phosphate lyase (dRP lyase) activity that removes the 5' sugar phosphate and also acts as a DNA polymerase that adds one nucleotide to the 3' end of the arising single-nucleotide gap. Conducts 'gap-filling' DNA synthesis in a stepwise distributive fashion rather than in a processive fashion as for other DNA polymerases.
Gene Name:: POLB
Uniprot ID:: P06746
Molecular weight:: 38177.34

Enzyme Details

9. DNA polymerase alpha catalytic subunit

General function:: Involved in nucleotide binding
Specific function:: Plays an essential role in the initiation of DNA replication. During the S phase of the cell cycle, the DNA polymerase alpha complex (composed of a catalytic subunit POLA1/p180, a regulatory subunit POLA2/p70 and two primase subunits PRIM1/p49 and PRIM2/p58) is recruited to DNA at the replicative forks via direct interactions with MCM10 and WDHD1. The primase subunit of the polymerase alpha complex initiates DNA synthesis by oligomerising short RNA primers on both leading and lagging strands. These primers are initially extended by the polymerase alpha catalytic subunit and subsequently transferred to polymerase delta and polymerase epsilon for processive synthesis on the lagging and leading strand, respectively. The reason this transfer occurs is because the polymerase alpha has limited processivity and lacks intrinsic 3' exonuclease activity for proofreading error, and therefore is not well suited for replicating long complexes.
Gene Name:: POLA1
Uniprot ID:: P09884
Molecular weight:: 165911.405

Reactions

dCTP + DNA → Pyrophosphate + DNA	details

Enzyme Details

10. DNA polymerase delta subunit 3

General function:: Involved in protein binding
Specific function:: Required for optimal DNA polymerase delta activity
Gene Name:: POLD3
Uniprot ID:: Q15054
Molecular weight:: 51400.0

Only showing the first 10 proteins. There are 31 proteins in total.

Show all enzymes and transporters

Showing metabocard for dCTP (HMDB0000998)

MOL for HMDB0000998 (dCTP)

3D MOL for HMDB0000998 (dCTP)

3D SDF for HMDB0000998 (dCTP)

3D-SDF for HMDB0000998 (dCTP)

PDB for HMDB0000998 (dCTP)

3D PDB for HMDB0000998 (dCTP)

SMILES for HMDB0000998 (dCTP)

INCHI for HMDB0000998 (dCTP)

Structure for HMDB0000998 (dCTP)

3D Structure for HMDB0000998 (dCTP)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions