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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:11:45 UTC

Update Date

2021-09-26 22:58:05 UTC

HMDB ID

HMDB0248025

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ADP, beta S

Description

ADP, beta S, also known as ADP, b S, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review a significant number of articles have been published on ADP, beta S. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adp, beta s is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ADP, beta S is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103122D          

 27 29  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -4.9253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END

HMDB0248026
     RDKit          3D
Adpbetas
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.7109    3.2215    0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.0083   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    1.3437   -1.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.1958   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.3089   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.3203   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.4935    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.9584    1.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.0913    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.0964    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.9961    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.5942    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -1.7997    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5849    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.7194   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.5227   -0.4641 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5913   -0.6958    0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.7764   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.9296   -1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.9119   -0.0414 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7566    2.5143   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    1.0664    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.2819    0.4217 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -2.3981   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -2.2426   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.6208   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.6410   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484    4.0033   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    3.3369    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.3059   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.2588    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.7994    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.4308    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -2.5485    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -1.1507    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -2.5941   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    3.3377   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.5766    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -3.4607   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -1.6121   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -2.3323   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.1890   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
M  END

  Mrv1652309112103122D          

 27 29  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -4.9253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248025

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(O)=S)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)

> <INCHI_KEY>
HCIKUKNAJRJFOW-UHFFFAOYSA-N

> <FORMULA>
C10H15N5O9P2S

> <MOLECULAR_WEIGHT>
443.26

> <EXACT_MASS>
443.006572253

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61399681314346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.9248606676649587

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.045287091015415

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6114750629798067

> <JCHEM_PKA_STRONGEST_BASIC>
3.9820338149122056

> <JCHEM_POLAR_SURFACE_AREA>
215.52999999999997

> <JCHEM_REFRACTIVITY>
92.93230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248026
     RDKit          3D
Adpbetas
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.7109    3.2215    0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.0083   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    1.3437   -1.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.1958   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.3089   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.3203   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.4935    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.9584    1.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.0913    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.0964    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.9961    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.5942    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -1.7997    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5849    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.7194   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.5227   -0.4641 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5913   -0.6958    0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.7764   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.9296   -1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.9119   -0.0414 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7566    2.5143   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    1.0664    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.2819    0.4217 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -2.3981   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -2.2426   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.6208   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.6410   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484    4.0033   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    3.3369    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.3059   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.2588    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.7994    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.4308    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -2.5485    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -1.1507    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -2.5941   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    3.3377   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.5766    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -3.4607   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -1.6121   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -2.3323   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.1890   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.293  -4.320   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.539  -5.226   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -5.444  -3.980   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.634  -6.471   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.785  -6.131   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -5.624  -7.662   0.000  0.00  0.00           P+0
HETATM   23  S   UNK     0      -5.463  -9.194   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -7.156  -7.823   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.093  -7.501   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   13                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0248025
HETATM    1  N1  UNL     1      -7.181  -1.036  -0.706  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.076  -0.275  -0.280  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.211   1.050  -0.130  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.179   1.835   0.279  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.996   1.312   0.545  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.788  -0.024   0.415  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.828  -0.822   0.002  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.386  -2.079  -0.050  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.096  -2.088   0.321  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.726  -0.829   0.606  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.420  -0.467   1.034  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.401  -1.087   0.273  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.759  -0.461   0.686  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.818  -0.401  -0.390  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.921   0.250   0.162  1.00  0.00           O  
HETATM   16  P1  UNL     1       4.190   0.387  -0.940  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.719   1.237  -2.095  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.775  -1.086  -1.458  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.446   1.227  -0.181  1.00  0.00           O  
HETATM   20  P2  UNL     1       6.705   0.193   0.226  1.00  0.00           P  
HETATM   21  O6  UNL     1       8.148   1.063   0.470  1.00  0.00           O  
HETATM   22  O7  UNL     1       6.919  -1.025  -0.911  1.00  0.00           O  
HETATM   23  S1  UNL     1       6.279  -0.565   1.739  1.00  0.00           S  
HETATM   24  C9  UNL     1       0.401   0.963   1.041  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.104   1.888   0.286  1.00  0.00           O  
HETATM   26  C10 UNL     1      -1.086   0.992   0.754  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.347   1.233  -0.602  1.00  0.00           O  
HETATM   28  H1  UNL     1      -7.469  -0.946  -1.706  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.725  -1.684  -0.069  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.302   2.910   0.396  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.475  -2.998   0.370  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.236  -0.630   2.120  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.186  -1.014   1.544  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.115  -1.410  -0.738  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.461   0.150  -1.288  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.195  -1.856  -1.258  1.00  0.00           H  
HETATM   37  H10 UNL     1       8.022   2.028   0.348  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.117  -1.877  -0.463  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.505   1.145   2.140  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.136   2.740   0.792  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.640   1.676   1.420  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.351   0.382  -1.126  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   31
CONECT   10   11
CONECT   11   12   26   32
CONECT   12   13
CONECT   13   14   24   33
CONECT   14   15   34   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   20
CONECT   20   21   22   23   23
CONECT   21   37
CONECT   22   38
CONECT   24   25   26   39
CONECT   25   40
CONECT   26   27   41
CONECT   27   42
END

HMDB0248026
     RDKit          3D
Adpbetas
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.7109    3.2215    0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.0083   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    1.3437   -1.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.1958   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.3089   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.3203   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.4935    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.9584    1.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.0913    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.0964    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.9961    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.5942    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -1.7997    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5849    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.7194   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.5227   -0.4641 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5913   -0.6958    0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.7764   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.9296   -1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.9119   -0.0414 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7566    2.5143   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    1.0664    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.2819    0.4217 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -2.3981   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -2.2426   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.6208   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.6410   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484    4.0033   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    3.3369    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.3059   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.2588    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.7994    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.4308    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -2.5485    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -1.1507    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -2.5941   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    3.3377   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.5766    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -3.4607   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -1.6121   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -2.3323   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.1890   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
ADP, b S	Generator
ADP, Β S	Generator

Chemical Formula

C₁₀H₁₅N₅O₉P₂S

Average Molecular Weight

443.26

Monoisotopic Molecular Weight

443.006572253

IUPAC Name

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

Traditional Name

{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonothioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(O)=S)C(O)C1O

InChI Identifier

InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)

InChI Key

HCIKUKNAJRJFOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Organic thiophosphoric acid or derivatives
Imidolactam
Monosaccharide
Phosphoric acid ester
N-substituted imidazole
Organic phosphoric acid derivative
Azole
Imidazole
Heteroaromatic compound
Oxolane
Secondary alcohol
1,2-diol
Azacycle
Organoheterocyclic compound
Oxacycle
Primary amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-3.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	3.98	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.93 m³·mol⁻¹	ChemAxon
Polarizability	36.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.975	30932474
DeepCCS	[M-H]-	171.155	30932474
DeepCCS	[M-2H]-	206.61	30932474
DeepCCS	[M+Na]+	182.767	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	192.2	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ADP, beta S,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3747.6	Semi standard non polar	33892256
ADP, beta S,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3360.8	Standard non polar	33892256
ADP, beta S,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	7066.0	Standard polar	33892256
ADP, beta S,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3742.1	Semi standard non polar	33892256
ADP, beta S,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3360.3	Standard non polar	33892256
ADP, beta S,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	7073.5	Standard polar	33892256
ADP, beta S,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(O)=S	3783.1	Semi standard non polar	33892256
ADP, beta S,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(O)=S	3504.0	Standard non polar	33892256
ADP, beta S,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(O)=S	6932.7	Standard polar	33892256
ADP, beta S,1TMS,isomer #4	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3770.6	Semi standard non polar	33892256
ADP, beta S,1TMS,isomer #4	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3506.7	Standard non polar	33892256
ADP, beta S,1TMS,isomer #4	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6925.6	Standard polar	33892256
ADP, beta S,1TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O	3777.5	Semi standard non polar	33892256
ADP, beta S,1TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O	3469.4	Standard non polar	33892256
ADP, beta S,1TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O	7170.9	Standard polar	33892256
ADP, beta S,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3661.0	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3317.4	Standard non polar	33892256
ADP, beta S,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6478.7	Standard polar	33892256
ADP, beta S,2TMS,isomer #10	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3703.0	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #10	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3529.3	Standard non polar	33892256
ADP, beta S,2TMS,isomer #10	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6304.4	Standard polar	33892256
ADP, beta S,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3700.2	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3561.9	Standard non polar	33892256
ADP, beta S,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	6322.0	Standard polar	33892256
ADP, beta S,2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O)[Si](C)(C)C	3726.4	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O)[Si](C)(C)C	3590.8	Standard non polar	33892256
ADP, beta S,2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O)[Si](C)(C)C	6522.5	Standard polar	33892256
ADP, beta S,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3693.6	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3429.0	Standard non polar	33892256
ADP, beta S,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6316.0	Standard polar	33892256
ADP, beta S,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3666.8	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3428.7	Standard non polar	33892256
ADP, beta S,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6335.6	Standard polar	33892256
ADP, beta S,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3672.6	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3419.8	Standard non polar	33892256
ADP, beta S,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	6503.4	Standard polar	33892256
ADP, beta S,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3686.6	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3431.4	Standard non polar	33892256
ADP, beta S,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	6326.8	Standard polar	33892256
ADP, beta S,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3661.5	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3432.3	Standard non polar	33892256
ADP, beta S,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6345.5	Standard polar	33892256
ADP, beta S,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3665.2	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3423.0	Standard non polar	33892256
ADP, beta S,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	6515.3	Standard polar	33892256
ADP, beta S,2TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	3688.2	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	3555.4	Standard non polar	33892256
ADP, beta S,2TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	6181.1	Standard polar	33892256
ADP, beta S,2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O	3725.9	Semi standard non polar	33892256
ADP, beta S,2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O	3558.5	Standard non polar	33892256
ADP, beta S,2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O	6284.6	Standard polar	33892256
ADP, beta S,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3600.6	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3368.6	Standard non polar	33892256
ADP, beta S,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5960.6	Standard polar	33892256
ADP, beta S,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3630.2	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3490.0	Standard non polar	33892256
ADP, beta S,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	5869.4	Standard polar	33892256
ADP, beta S,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3608.7	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3462.8	Standard non polar	33892256
ADP, beta S,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5915.1	Standard polar	33892256
ADP, beta S,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3611.2	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3490.0	Standard non polar	33892256
ADP, beta S,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5909.2	Standard polar	33892256
ADP, beta S,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3631.7	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3529.6	Standard non polar	33892256
ADP, beta S,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6000.3	Standard polar	33892256
ADP, beta S,3TMS,isomer #14	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3640.4	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #14	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3547.9	Standard non polar	33892256
ADP, beta S,3TMS,isomer #14	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	5748.8	Standard polar	33892256
ADP, beta S,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3652.5	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3609.4	Standard non polar	33892256
ADP, beta S,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	5685.3	Standard polar	33892256
ADP, beta S,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	3709.1	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	3656.8	Standard non polar	33892256
ADP, beta S,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	5777.5	Standard polar	33892256
ADP, beta S,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3667.5	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3595.5	Standard non polar	33892256
ADP, beta S,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5737.9	Standard polar	33892256
ADP, beta S,3TMS,isomer #18	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3685.0	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #18	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3650.1	Standard non polar	33892256
ADP, beta S,3TMS,isomer #18	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5832.6	Standard polar	33892256
ADP, beta S,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3593.7	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3371.4	Standard non polar	33892256
ADP, beta S,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5974.2	Standard polar	33892256
ADP, beta S,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3598.0	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3377.1	Standard non polar	33892256
ADP, beta S,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6036.2	Standard polar	33892256
ADP, beta S,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3611.1	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3458.6	Standard non polar	33892256
ADP, beta S,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5826.7	Standard polar	33892256
ADP, beta S,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3640.7	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3480.2	Standard non polar	33892256
ADP, beta S,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	5851.8	Standard polar	33892256
ADP, beta S,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3615.9	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3453.4	Standard non polar	33892256
ADP, beta S,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5904.6	Standard polar	33892256
ADP, beta S,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3617.8	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3481.1	Standard non polar	33892256
ADP, beta S,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5896.8	Standard polar	33892256
ADP, beta S,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3638.7	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3521.5	Standard non polar	33892256
ADP, beta S,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5987.8	Standard polar	33892256
ADP, beta S,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3600.6	Semi standard non polar	33892256
ADP, beta S,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3466.8	Standard non polar	33892256
ADP, beta S,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5839.1	Standard polar	33892256
ADP, beta S,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3560.1	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3389.8	Standard non polar	33892256
ADP, beta S,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5594.0	Standard polar	33892256
ADP, beta S,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3619.7	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3547.2	Standard non polar	33892256
ADP, beta S,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5478.1	Standard polar	33892256
ADP, beta S,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3572.4	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3460.6	Standard non polar	33892256
ADP, beta S,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5486.5	Standard polar	33892256
ADP, beta S,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3609.8	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3524.5	Standard non polar	33892256
ADP, beta S,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5410.0	Standard polar	33892256
ADP, beta S,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3618.3	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3558.5	Standard non polar	33892256
ADP, beta S,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5439.5	Standard polar	33892256
ADP, beta S,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3613.7	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3513.4	Standard non polar	33892256
ADP, beta S,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5431.5	Standard polar	33892256
ADP, beta S,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3612.8	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3559.5	Standard non polar	33892256
ADP, beta S,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5490.7	Standard polar	33892256
ADP, beta S,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3659.3	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3598.5	Standard non polar	33892256
ADP, beta S,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5212.1	Standard polar	33892256
ADP, beta S,4TMS,isomer #17	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	3663.7	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #17	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	3666.0	Standard non polar	33892256
ADP, beta S,4TMS,isomer #17	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	5276.2	Standard polar	33892256
ADP, beta S,4TMS,isomer #18	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3664.2	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #18	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3647.0	Standard non polar	33892256
ADP, beta S,4TMS,isomer #18	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5295.2	Standard polar	33892256
ADP, beta S,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3595.3	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3425.2	Standard non polar	33892256
ADP, beta S,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5517.7	Standard polar	33892256
ADP, beta S,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3558.6	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3383.1	Standard non polar	33892256
ADP, beta S,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5647.4	Standard polar	33892256
ADP, beta S,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3588.7	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3427.3	Standard non polar	33892256
ADP, beta S,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5564.4	Standard polar	33892256
ADP, beta S,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3577.2	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3454.6	Standard non polar	33892256
ADP, beta S,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5598.6	Standard polar	33892256
ADP, beta S,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3585.5	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3448.9	Standard non polar	33892256
ADP, beta S,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5472.2	Standard polar	33892256
ADP, beta S,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3616.8	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3510.8	Standard non polar	33892256
ADP, beta S,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5391.9	Standard polar	33892256
ADP, beta S,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3629.4	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3544.1	Standard non polar	33892256
ADP, beta S,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5420.6	Standard polar	33892256
ADP, beta S,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3619.2	Semi standard non polar	33892256
ADP, beta S,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3502.4	Standard non polar	33892256
ADP, beta S,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5418.6	Standard polar	33892256
ADP, beta S,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3547.3	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3369.1	Standard non polar	33892256
ADP, beta S,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5258.3	Standard polar	33892256
ADP, beta S,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3623.5	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3559.3	Standard non polar	33892256
ADP, beta S,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4994.9	Standard polar	33892256
ADP, beta S,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3620.4	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3547.4	Standard non polar	33892256
ADP, beta S,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4983.4	Standard polar	33892256
ADP, beta S,5TMS,isomer #12	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3674.0	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #12	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3616.7	Standard non polar	33892256
ADP, beta S,5TMS,isomer #12	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	4791.3	Standard polar	33892256
ADP, beta S,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3591.1	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3447.2	Standard non polar	33892256
ADP, beta S,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5106.0	Standard polar	33892256
ADP, beta S,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3588.4	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3462.8	Standard non polar	33892256
ADP, beta S,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5085.3	Standard polar	33892256
ADP, beta S,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3591.7	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3440.4	Standard non polar	33892256
ADP, beta S,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5097.1	Standard polar	33892256
ADP, beta S,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3591.6	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3468.7	Standard non polar	33892256
ADP, beta S,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5146.9	Standard polar	33892256
ADP, beta S,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3630.4	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3501.9	Standard non polar	33892256
ADP, beta S,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4938.7	Standard polar	33892256
ADP, beta S,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3632.1	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3546.4	Standard non polar	33892256
ADP, beta S,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4974.6	Standard polar	33892256
ADP, beta S,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3626.8	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3537.6	Standard non polar	33892256
ADP, beta S,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4970.1	Standard polar	33892256
ADP, beta S,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3625.2	Semi standard non polar	33892256
ADP, beta S,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3517.1	Standard non polar	33892256
ADP, beta S,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4958.8	Standard polar	33892256
ADP, beta S,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3622.3	Semi standard non polar	33892256
ADP, beta S,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3445.4	Standard non polar	33892256
ADP, beta S,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4645.8	Standard polar	33892256
ADP, beta S,6TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3620.9	Semi standard non polar	33892256
ADP, beta S,6TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3465.2	Standard non polar	33892256
ADP, beta S,6TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4667.8	Standard polar	33892256
ADP, beta S,6TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3617.0	Semi standard non polar	33892256
ADP, beta S,6TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3457.4	Standard non polar	33892256
ADP, beta S,6TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4645.8	Standard polar	33892256
ADP, beta S,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3657.4	Semi standard non polar	33892256
ADP, beta S,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3511.5	Standard non polar	33892256
ADP, beta S,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4505.1	Standard polar	33892256
ADP, beta S,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3649.8	Semi standard non polar	33892256
ADP, beta S,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3527.1	Standard non polar	33892256
ADP, beta S,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4525.0	Standard polar	33892256
ADP, beta S,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	4005.9	Semi standard non polar	33892256
ADP, beta S,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3580.0	Standard non polar	33892256
ADP, beta S,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6938.0	Standard polar	33892256
ADP, beta S,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3999.0	Semi standard non polar	33892256
ADP, beta S,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3581.8	Standard non polar	33892256
ADP, beta S,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	6945.6	Standard polar	33892256
ADP, beta S,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(O)=S	4008.8	Semi standard non polar	33892256
ADP, beta S,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(O)=S	3683.6	Standard non polar	33892256
ADP, beta S,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(O)=S	6909.2	Standard polar	33892256
ADP, beta S,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3995.3	Semi standard non polar	33892256
ADP, beta S,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3684.0	Standard non polar	33892256
ADP, beta S,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6901.8	Standard polar	33892256
ADP, beta S,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O	3988.6	Semi standard non polar	33892256
ADP, beta S,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O	3666.6	Standard non polar	33892256
ADP, beta S,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O	6949.9	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4119.3	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3717.2	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6414.2	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4124.5	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3873.6	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6312.7	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4115.0	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	3918.7	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	6292.3	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O)[Si](C)(C)C(C)(C)C	4142.0	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O)[Si](C)(C)C(C)(C)C	3967.5	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O)[Si](C)(C)C(C)(C)C	6321.7	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	4135.6	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3787.2	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6320.4	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4118.9	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3802.5	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6319.9	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	4102.7	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	3822.0	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	6383.9	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	4124.0	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3791.1	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	6332.6	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4112.3	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3807.9	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6330.4	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4095.3	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	3826.3	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	6395.8	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C(C)(C)C	4116.1	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C(C)(C)C	3881.9	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C(C)(C)C	6221.1	Standard polar	33892256
ADP, beta S,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O	4129.8	Semi standard non polar	33892256
ADP, beta S,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O	3901.3	Standard non polar	33892256
ADP, beta S,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O	6260.0	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4190.9	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3885.8	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6049.0	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4204.6	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4009.5	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	5926.8	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4172.7	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3956.4	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5988.0	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4204.4	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4028.7	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5952.4	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4190.1	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4076.3	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5940.1	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4201.1	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3985.9	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5835.4	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4239.9	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4089.6	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	5785.5	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	4248.4	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	4148.3	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	5793.6	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4251.9	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4085.7	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	5828.6	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4235.5	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4159.3	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5827.4	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4178.4	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3902.2	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6049.7	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4173.9	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3938.6	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6036.2	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4183.0	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3947.9	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5914.9	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	4214.5	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	3998.5	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	5909.2	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4183.4	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3945.9	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5977.3	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4208.5	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4019.1	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5940.3	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4196.7	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4067.2	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	5928.2	Standard polar	33892256
ADP, beta S,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4168.1	Semi standard non polar	33892256
ADP, beta S,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3959.0	Standard non polar	33892256
ADP, beta S,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5928.3	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4248.3	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4012.5	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5692.3	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4288.0	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4219.9	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	5518.8	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4250.9	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4050.2	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5582.0	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4292.4	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4175.7	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5520.7	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4287.8	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4212.6	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5493.5	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4300.9	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4170.7	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5536.4	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4288.3	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4230.2	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5530.5	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4335.2	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4193.2	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	5357.1	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C(C)(C)C	4320.8	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C(C)(C)C	4273.2	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C(C)(C)C	5353.1	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4341.0	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4264.6	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5366.3	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4273.7	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4088.6	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5623.2	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4253.9	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4013.5	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5731.0	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4277.4	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4114.5	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5663.3	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4263.3	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4144.9	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5625.8	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4257.8	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4035.6	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5568.2	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4302.0	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4158.5	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5502.9	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4291.4	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4198.0	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	5474.7	Standard polar	33892256
ADP, beta S,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4306.7	Semi standard non polar	33892256
ADP, beta S,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4156.9	Standard non polar	33892256
ADP, beta S,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5525.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ADP, beta S GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-3941200000-2de098be90d9e3809c1c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP, beta S GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP, beta S GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP, beta S 10V, Positive-QTOF	splash10-0006-0100900000-5823f190d06a7ced849d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP, beta S 20V, Positive-QTOF	splash10-000i-0912000000-47410261cab3f3a915ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP, beta S 40V, Positive-QTOF	splash10-000i-0900000000-48b34083f0c2cce73387	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP, beta S 10V, Negative-QTOF	splash10-0006-0000900000-39ca1b67fe5ce4656853	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP, beta S 20V, Negative-QTOF	splash10-002f-4601900000-dcf8f1212c16a3d9021f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP, beta S 40V, Negative-QTOF	splash10-004l-9451100000-60f01e06e1d552c768af	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5289022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4079654

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for ADP, beta S (HMDB0248025)

MOL for HMDB0248025 (ADP, beta S)

3D MOL for HMDB0248025 (ADP, beta S)

3D SDF for HMDB0248025 (ADP, beta S)

3D-SDF for HMDB0248025 (ADP, beta S)

PDB for HMDB0248025 (ADP, beta S)

3D PDB for HMDB0248025 (ADP, beta S)

SMILES for HMDB0248025 (ADP, beta S)

INCHI for HMDB0248025 (ADP, beta S)

Structure for HMDB0248025 (ADP, beta S)

3D Structure for HMDB0248025 (ADP, beta S)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra