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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:28:28 UTC

Update Date

2021-09-26 22:58:26 UTC

HMDB ID

HMDB0248246

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha,beta-Methylene ATP

Description

alpha,beta-Methylene ATP, also known as a,b-methylene ATP or AMPCPP, 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 alpha,beta-Methylene ATP. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha,beta-methylene atp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha,beta-Methylene ATP 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


  Mrv1652309112103282D          

 31 33  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
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 18 29  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END

HMDB0248246
     RDKit          3D
alpha,beta-Methylene ATP
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.2005    2.7645   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    1.8082    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1245    1.4880    1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    0.5850    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.0393    1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.2230    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    1.1531   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.2291   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3834   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -0.2479   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -1.2249    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.6550    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.0495   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.8981    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.3221   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -1.1850    0.1342 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1097   -1.5436    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -2.1542   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.5537   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    0.6451    0.0103 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9826   -0.5898    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    0.8569   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    1.9954    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    2.6768    0.2931 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9204    3.4410   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    1.4588   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    3.6557    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -2.5179   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -3.2379    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.3780   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -2.1469   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    3.6809   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949    2.5884   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475    0.3621    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.1767   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.6594    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5751   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.1907    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.4835    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -2.4298   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.9301   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    1.0983    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592    0.0283   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.9515    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    4.2133    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.9548   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.4414    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -3.3218   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -2.0820   -2.3511 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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END


  Mrv1652309112103282D          

 31 33  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
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 18 29  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248246

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)

> <INCHI_KEY>
CAWZRIXWFRFUQB-UHFFFAOYSA-N

> <FORMULA>
C11H18N5O12P3

> <MOLECULAR_WEIGHT>
505.209

> <EXACT_MASS>
505.016482034

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94000978021222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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)methyl](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-6.045828885256562

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9468847742511408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0259149996981476

> <JCHEM_PKA_STRONGEST_BASIC>
4.0010187190586315

> <JCHEM_POLAR_SURFACE_AREA>
269.8999999999999

> <JCHEM_REFRACTIVITY>
98.16799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248246
     RDKit          3D
alpha,beta-Methylene ATP
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.2005    2.7645   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    1.8082    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1245    1.4880    1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    0.5850    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.0393    1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.2230    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    1.1531   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.2291   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3834   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -0.2479   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -1.2249    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.6550    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.0495   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.8981    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.3221   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -1.1850    0.1342 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1097   -1.5436    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -2.1542   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.5537   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    0.6451    0.0103 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9826   -0.5898    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    0.8569   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    1.9954    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    2.6768    0.2931 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9204    3.4410   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    1.4588   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    3.6557    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -2.5179   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -3.2379    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.3780   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -2.1469   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    3.6809   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949    2.5884   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475    0.3621    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.1767   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.6594    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5751   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.1907    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.4835    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -2.4298   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.9301   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    1.0983    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592    0.0283   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.9515    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    4.2133    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.9548   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.4414    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -3.3218   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -2.0820   -2.3511 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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  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      -4.861  -2.162   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -6.107  -3.068   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -7.012  -1.822   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.353  -3.973   0.000  0.00  0.00           C+0
HETATM   21  P   UNK     0      -8.760  -3.346   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -8.133  -1.940   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.386  -4.753   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.167  -2.720   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0     -11.413  -3.625   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0     -12.658  -4.530   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.318  -2.379   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.507  -4.871   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.202  -4.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   31  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   31                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   18                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248246
HETATM    1  N1  UNL     1      -7.201   2.765  -0.842  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.623   1.808   0.040  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.125   1.488   1.226  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.580   0.585   2.060  1.00  0.00           C  
HETATM    5  N3  UNL     1      -5.455  -0.039   1.678  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.879   0.223   0.495  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.454   1.153  -0.346  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.700   1.229  -1.439  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.662   0.383  -1.335  1.00  0.00           C  
HETATM   10  N5  UNL     1      -3.763  -0.248  -0.134  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.905  -1.225   0.425  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.701  -0.655   0.840  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.721  -1.049  -0.061  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.653  -0.898   0.535  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.565  -1.322  -0.455  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.157  -1.185   0.134  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.110  -1.544   1.600  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.216  -2.154  -0.725  1.00  0.00           O  
HETATM   19  C9  UNL     1       3.642   0.554  -0.039  1.00  0.00           C  
HETATM   20  P2  UNL     1       5.453   0.645   0.010  1.00  0.00           P  
HETATM   21  O5  UNL     1       5.983  -0.590   0.672  1.00  0.00           O  
HETATM   22  O6  UNL     1       6.075   0.857  -1.547  1.00  0.00           O  
HETATM   23  O7  UNL     1       5.892   1.995   0.924  1.00  0.00           O  
HETATM   24  P3  UNL     1       7.300   2.677   0.293  1.00  0.00           P  
HETATM   25  O8  UNL     1       6.920   3.441  -0.956  1.00  0.00           O  
HETATM   26  O9  UNL     1       8.380   1.459  -0.164  1.00  0.00           O  
HETATM   27  O10 UNL     1       8.067   3.656   1.426  1.00  0.00           O  
HETATM   28  C10 UNL     1      -1.085  -2.518  -0.261  1.00  0.00           C  
HETATM   29  O11 UNL     1      -0.911  -3.238   0.912  1.00  0.00           O  
HETATM   30  C11 UNL     1      -2.581  -2.378  -0.478  1.00  0.00           C  
HETATM   31  O12 UNL     1      -2.788  -2.147  -1.813  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.732   3.681  -1.018  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.095   2.588  -1.335  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.048   0.362   3.036  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.855   0.177  -2.016  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.366  -1.659   1.334  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.796  -0.575  -1.043  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.829   0.191   0.661  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.771  -1.483   1.451  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.798  -2.430  -1.584  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.249   0.930  -1.005  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.188   1.098   0.823  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.959   0.028  -2.076  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.735   0.951   0.599  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.448   4.213   1.953  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.573  -2.955  -1.121  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.752  -3.441   1.371  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.079  -3.322  -0.167  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.960  -2.082  -2.351  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   35
CONECT   10   11
CONECT   11   12   30   36
CONECT   12   13
CONECT   13   14   28   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   40
CONECT   19   20   41   42
CONECT   20   21   21   22   23
CONECT   22   43
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   44
CONECT   27   45
CONECT   28   29   30   46
CONECT   29   47
CONECT   30   31   48
CONECT   31   49
END

HMDB0248246
     RDKit          3D
alpha,beta-Methylene ATP
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.2005    2.7645   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    1.8082    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1245    1.4880    1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    0.5850    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.0393    1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.2230    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    1.1531   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.2291   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3834   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -0.2479   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -1.2249    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.6550    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.0495   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.8981    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.3221   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -1.1850    0.1342 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1097   -1.5436    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -2.1542   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.5537   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    0.6451    0.0103 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9826   -0.5898    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    0.8569   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    1.9954    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    2.6768    0.2931 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9204    3.4410   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    1.4588   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    3.6557    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -2.5179   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -3.2379    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.3780   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -2.1469   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    3.6809   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949    2.5884   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475    0.3621    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.1767   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.6594    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5751   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.1907    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.4835    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -2.4298   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.9301   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    1.0983    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592    0.0283   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.9515    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    4.2133    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.9548   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.4414    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -3.3218   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -2.0820   -2.3511 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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a,b-Methylene ATP	Generator
Α,β-methylene ATP	Generator
(.alpha.,.beta.-methylene)adenosine 5'-triphosphate	HMDB
AMPCPP	HMDB
APPCP	HMDB
App(CH)2P	HMDB
HPCPP	HMDB
Adenosine 5'-(alpha,beta-methylene)triphosphate	HMDB
alpha, beta-Methylene ATP	HMDB
alpha,beta-MeATP	HMDB
alpha,beta-MethylATP	HMDB
alpha,beta-Methyleneadenosine 5'-triphosphate	HMDB
alpha,beta-Methyleneadenosine 5'-triphosphate, lithium salt	HMDB
Magnesium-(alpha,beta-methylene)ATP	HMDB

Chemical Formula

C₁₁H₁₈N₅O₁₂P₃

Average Molecular Weight

505.209

Monoisotopic Molecular Weight

505.016482034

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)

InChI Key

CAWZRIXWFRFUQB-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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Bisphosphonate
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphonic acid ester
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Organophosphonic acid
Organophosphonic acid derivative
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organophosphorus compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
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	-6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	269.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.17 m³·mol⁻¹	ChemAxon
Polarizability	39.94 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]+	182.216	30932474
DeepCCS	[M-H]-	178.5	30932474
DeepCCS	[M-2H]-	214.862	30932474
DeepCCS	[M+Na]+	190.781	30932474
AllCCS	[M+H]+	199.4	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	191.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7421 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	577.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	246.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	23.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	265.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	997.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	574.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	646.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	890.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	707.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	538.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha,beta-Methylene ATP	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(=O)OP(O)(O)=O)C(O)C1O	4791.1	Standard polar	33892256
alpha,beta-Methylene ATP	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(=O)OP(O)(O)=O)C(O)C1O	2709.4	Standard non polar	33892256
alpha,beta-Methylene ATP	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(=O)OP(O)(O)=O)C(O)C1O	4380.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha,beta-Methylene ATP,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4024.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3822.7	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6505.0	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4066.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3898.6	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6387.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4072.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3944.5	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6391.1	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4108.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3995.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6498.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4025.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3942.3	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6407.1	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4028.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3923.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6383.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4069.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3957.9	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6389.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #16	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4030.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #16	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3932.5	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #16	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6416.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C1O[Si](C)(C)C	4075.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C1O[Si](C)(C)C	3962.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C1O[Si](C)(C)C	6393.1	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4056.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3900.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6397.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4064.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3945.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6402.5	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4026.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3832.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6554.5	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4094.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3999.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6510.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	4058.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	4060.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	6273.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O	4109.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O	4118.0	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O	6196.1	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #23	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4085.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #23	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4033.0	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #23	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6286.7	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4101.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4100.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	6227.7	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #25	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4129.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #25	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4151.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #25	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	6321.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #26	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4080.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #26	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4034.5	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #26	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6300.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C1O	4107.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C1O	4111.9	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C1O	6222.0	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #28	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)O	4136.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #28	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)O	4175.6	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #28	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)O	6317.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4132.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4082.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	6239.5	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4017.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3816.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6504.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #30	C[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4124.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #30	C[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4146.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #30	C[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	6337.1	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4069.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3833.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6548.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4037.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3938.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6395.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4037.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3917.9	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6372.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4080.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3954.6	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6373.7	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4040.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3932.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6407.0	Standard polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C1O	4086.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C1O	3963.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C1O	6381.5	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3951.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3856.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6160.7	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4020.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4008.0	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5913.8	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3989.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3914.3	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6057.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4019.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3987.0	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5965.9	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4025.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4031.0	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5990.4	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3987.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3918.2	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6059.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4027.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3999.6	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5943.2	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4024.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4042.7	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5954.2	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4048.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3971.0	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5977.9	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4027.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4021.5	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6018.8	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3953.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3955.9	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6042.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3959.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3837.9	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6162.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4012.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4015.2	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5930.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3977.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3921.5	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6068.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4016.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3993.9	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5981.6	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4018.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4039.7	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6008.0	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3978.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3922.2	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6067.9	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4022.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4003.7	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5954.0	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4014.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4045.3	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5966.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4043.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3975.8	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5988.6	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4023.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4027.3	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6030.3	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #29	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4000.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #29	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4020.0	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #29	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5930.2	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4021.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3890.5	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6085.8	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4042.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4126.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5786.4	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #31	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4060.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #31	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4185.1	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #31	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5796.9	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4074.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4097.6	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5819.1	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #33	C[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	4064.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #33	C[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	4163.7	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #33	C[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	5864.8	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4069.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4102.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5804.2	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #35	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	4070.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #35	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	4181.9	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #35	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	5826.0	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #36	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4097.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #36	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4151.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #36	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5871.0	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3959.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3850.3	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6173.7	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4017.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3899.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6062.3	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3982.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3817.8	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6173.6	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4010.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3883.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6109.5	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4015.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3921.7	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	6147.3	Standard polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3965.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3948.4	Standard non polar	33892256
alpha,beta-Methylene ATP,4TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6030.6	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3914.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3847.7	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5831.8	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)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	3971.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)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	3923.7	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)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	5706.8	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3932.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3912.2	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5705.6	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3989.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4016.5	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5526.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3993.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4046.6	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5495.3	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4007.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3980.8	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5587.3	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)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	3988.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)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	4025.2	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)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	5588.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4008.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3989.3	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5551.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4002.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4043.0	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5527.0	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(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	4008.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(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	4010.4	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(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	5599.8	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3926.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3923.0	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5719.1	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3973.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3917.0	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5629.8	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3985.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4027.3	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5544.1	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3984.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4058.1	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5513.6	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4000.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3991.6	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5603.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)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	3983.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)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	4037.8	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)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	5606.0	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4005.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3995.5	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5563.2	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3996.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4048.3	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5538.4	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(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	4004.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(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	4018.5	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(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	5610.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4032.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4087.6	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5376.3	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #28	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	4030.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #28	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	4150.2	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #28	C[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	5390.4	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #29	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4044.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #29	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4122.2	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #29	C[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5452.5	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3930.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3807.8	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5872.1	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #30	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4053.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #30	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4132.9	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #30	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5408.7	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3970.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3902.2	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5715.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)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	3975.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)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	3928.7	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)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	5680.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3930.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3812.6	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5853.1	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3980.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3911.9	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5657.9	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3975.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3942.5	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5614.6	Standard polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3990.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3882.6	Standard non polar	33892256
alpha,beta-Methylene ATP,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5725.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4633.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4278.0	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6597.0	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(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	4661.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(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	4329.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(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	6509.7	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4663.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4438.7	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	6461.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4645.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4486.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	6451.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4611.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4386.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6490.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4628.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4374.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6490.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4659.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4446.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	6459.4	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4624.1	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4380.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6494.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4653.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4444.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	6442.5	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4654.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4339.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6518.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4664.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4444.7	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	6472.4	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4622.3	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4279.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6617.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4642.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4489.5	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	6461.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4627.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4465.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(CP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6361.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4664.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4558.0	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O	6300.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4659.5	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4420.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6411.4	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4673.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4548.4	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	6347.0	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(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	4649.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(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	4599.5	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OP(=O)(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	6346.7	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4653.8	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4428.3	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6406.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4678.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4558.8	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	6322.0	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(CP(=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)OP(=O)(O)O	4652.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(CP(=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)OP(=O)(O)O	4611.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(CP(=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)OP(=O)(O)O	6312.5	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4700.2	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4512.3	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	6373.8	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4634.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4277.0	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6598.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=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	4642.0	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=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	4603.0	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)CP(=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	6361.5	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4655.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4334.2	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6553.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4621.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4375.6	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6478.6	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)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	4636.9	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)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	4363.3	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)OP(=O)(O)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	6479.1	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4660.4	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4438.9	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	6443.9	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4629.7	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4372.6	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6485.2	Standard polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4654.6	Semi standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4442.1	Standard non polar	33892256
alpha,beta-Methylene ATP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	6431.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,beta-Methylene ATP GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,beta-Methylene ATP 10V, Positive-QTOF	splash10-0a4i-0100290000-0ac756e58d5c19ebff72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,beta-Methylene ATP 20V, Positive-QTOF	splash10-052r-0946780000-67d358973ebdceb8237d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,beta-Methylene ATP 40V, Positive-QTOF	splash10-000i-0910000000-b48f1fe933e095de47d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,beta-Methylene ATP 10V, Negative-QTOF	splash10-0udi-0000090000-3dae03e798f82d98a0ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,beta-Methylene ATP 20V, Negative-QTOF	splash10-0a6r-5910320000-489fae05f82e4d76f59b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,beta-Methylene ATP 40V, Negative-QTOF	splash10-0a4i-6900100000-8fbf3af4744b509d36e9	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 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	¹H NMR Spectrum (1D, 200 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	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	¹³C NMR Spectrum (1D, 600 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, 700 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, 800 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, 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

2993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3104

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 alpha,beta-Methylene ATP (HMDB0248246)

MOL for HMDB0248246 (alpha,beta-Methylene ATP)

3D MOL for HMDB0248246 (alpha,beta-Methylene ATP)

3D SDF for HMDB0248246 (alpha,beta-Methylene ATP)

3D-SDF for HMDB0248246 (alpha,beta-Methylene ATP)

PDB for HMDB0248246 (alpha,beta-Methylene ATP)

3D PDB for HMDB0248246 (alpha,beta-Methylene ATP)

SMILES for HMDB0248246 (alpha,beta-Methylene ATP)

INCHI for HMDB0248246 (alpha,beta-Methylene ATP)

Structure for HMDB0248246 (alpha,beta-Methylene ATP)

3D Structure for HMDB0248246 (alpha,beta-Methylene ATP)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra