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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:52:33 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0060072

Secondary Accession Numbers

HMDB60072

Metabolite Identification

Common Name

CMP-N-trimethyl-2-aminoethylphosphonate

Description

CMP-N-trimethyl-2-aminoethylphosphonate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. CMP-N-trimethyl-2-aminoethylphosphonate is a moderately basic compound (based on its pKa). These are pyrimidine ribobucleotides with diphosphate group linked to the ribose moiety.

Structure

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

  Mrv0541 05091313522D          

 30 31  0  0  0  0            999 V2000
    7.4147    4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    3.7011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    1.8322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  1  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 13 17  1  1  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  6  0  0  0
 21 14  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 13  1  0  0  0  0
 29  7  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  2  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
M  CHG  1  18   1
M  END

HMDB0060072
     RDKit          3D
CMP-N-trimethyl-2-aminoethylphosphonate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.9437   -0.9957    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -0.0445    0.3940 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6314    0.6009    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374   -0.7346   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.9754   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    0.4096   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.7848   -1.7365 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9326    1.7050   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    3.2620   -1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.6692   -1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.2659   -2.4995 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2750    2.4968   -3.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.3990   -3.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.2684   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.0880   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.7969   -0.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3491   -0.3000   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.7063    0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4201    0.0420    0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.5958    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    1.3210    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    1.4746    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    2.1465    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.9101   -0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.2112   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -0.3592   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4326    1.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7757   -1.1745    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -0.9438    1.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8994   -2.3198    1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -0.4946    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6457    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -1.6427    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    0.8790    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    1.5384    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557   -0.0641    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402   -0.6442   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698   -0.2646   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578   -1.8235   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    1.5976   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    1.6712    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.2169   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -0.2284   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    3.5468   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.5333   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.0956   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.3373   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.7734   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -1.8100    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.4644    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    1.7634    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    2.5856    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.9867   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.6405    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.7229    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.3896    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -2.8676    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 16  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  6
 18 49  1  6
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  1
 30 57  1  0
M  CHG  1   2   1
M  END

  Mrv0541 05091313522D          

 30 31  0  0  0  0            999 V2000
    7.4147    4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    3.7011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    1.8322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  1  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 13 17  1  1  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  6  0  0  0
 21 14  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 13  1  0  0  0  0
 29  7  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  2  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
HMDB0060072

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1

> <INCHI_KEY>
RNUGPSIGKYHQNQ-OJAKKHQRSA-O

> <FORMULA>
C14H27N4O10P2

> <MOLECULAR_WEIGHT>
473.3325

> <EXACT_MASS>
473.120241128

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77625196187755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-(trimethylazaniumyl)ethyl]phosphinic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-4.615153049913215

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3781760756292494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8088307711622962

> <JCHEM_PKA_STRONGEST_BASIC>
2.558098623365658

> <JCHEM_POLAR_SURFACE_AREA>
202.42999999999995

> <JCHEM_REFRACTIVITY>
124.28569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-(trimethylammonio)ethyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060072
     RDKit          3D
CMP-N-trimethyl-2-aminoethylphosphonate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.9437   -0.9957    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -0.0445    0.3940 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6314    0.6009    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374   -0.7346   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.9754   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    0.4096   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.7848   -1.7365 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9326    1.7050   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    3.2620   -1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.6692   -1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.2659   -2.4995 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2750    2.4968   -3.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.3990   -3.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.2684   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.0880   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.7969   -0.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3491   -0.3000   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.7063    0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4201    0.0420    0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.5958    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    1.3210    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    1.4746    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    2.1465    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.9101   -0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.2112   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -0.3592   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4326    1.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7757   -1.1745    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -0.9438    1.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8994   -2.3198    1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -0.4946    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6457    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -1.6427    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    0.8790    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    1.5384    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557   -0.0641    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402   -0.6442   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698   -0.2646   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578   -1.8235   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    1.5976   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    1.6712    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.2169   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -0.2284   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    3.5468   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.5333   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.0956   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.3373   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.7734   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -1.8100    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.4644    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    1.7634    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    2.5856    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.9867   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.6405    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.7229    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.3896    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -2.8676    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 16  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  6
 18 49  1  6
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  1
 30 57  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      13.841   8.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.014   7.229   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.027   6.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.182  -6.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.087  -5.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.201   5.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.736   4.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.846  -0.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650  -6.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890  -1.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.929  -3.570   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.745  -7.468   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.024  -4.816   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.460  -3.731   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      13.521   6.909   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       5.136   1.425   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.425  -0.544   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.302  -2.163   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.909   3.740   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.922   3.100   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.155   2.902   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.107  -0.027   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.166   0.962   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.906  -2.485   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.095   1.914   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      11.416   3.420   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0       9.631   1.438   0.000  0.00  0.00           P+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4    5   10                                                       
CONECT    5    4   17                                                       
CONECT    6    7   18                                                       
CONECT    7    6   29                                                       
CONECT    8    9   26                                                       
CONECT    9    8   11   27                                                  
CONECT   10    4   15   16                                                  
CONECT   11    9   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   17   27                                                  
CONECT   14   16   17   21                                                  
CONECT   15   10                                                            
CONECT   16   10   14                                                       
CONECT   17    5   13   14                                                  
CONECT   18    1    2    3    6                                             
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   29                                                            
CONECT   23   29                                                            
CONECT   24   30                                                            
CONECT   25   30                                                            
CONECT   26    8   30                                                       
CONECT   27    9   13                                                       
CONECT   28   29   30                                                       
CONECT   29    7   22   23   28                                             
CONECT   30   24   25   26   28                                             
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0060072
HETATM    1  C1  UNL     1      -4.944  -0.996   1.147  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.767  -0.044   0.394  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -6.631   0.601   1.374  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.537  -0.735  -0.598  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.940   0.975  -0.187  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.844   0.410  -1.065  1.00  0.00           C  
HETATM    7  P1  UNL     1      -2.873   1.785  -1.736  1.00  0.00           P  
HETATM    8  O1  UNL     1      -2.933   1.705  -3.257  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.539   3.262  -1.254  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.256   1.669  -1.204  1.00  0.00           O  
HETATM   11  P2  UNL     1      -0.278   1.266  -2.500  1.00  0.00           P  
HETATM   12  O4  UNL     1       0.275   2.497  -3.194  1.00  0.00           O  
HETATM   13  O5  UNL     1      -1.237   0.399  -3.618  1.00  0.00           O  
HETATM   14  O6  UNL     1       1.010   0.268  -2.065  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.981   0.088  -0.685  1.00  0.00           C  
HETATM   16  C7  UNL     1       2.104  -0.797  -0.204  1.00  0.00           C  
HETATM   17  O7  UNL     1       3.349  -0.300  -0.496  1.00  0.00           O  
HETATM   18  C8  UNL     1       4.202  -0.706   0.536  1.00  0.00           C  
HETATM   19  N2  UNL     1       5.420   0.042   0.532  1.00  0.00           N  
HETATM   20  C9  UNL     1       5.944   0.596   1.642  1.00  0.00           C  
HETATM   21  C10 UNL     1       7.139   1.321   1.594  1.00  0.00           C  
HETATM   22  C11 UNL     1       7.797   1.475   0.393  1.00  0.00           C  
HETATM   23  N3  UNL     1       8.913   2.147   0.324  1.00  0.00           N  
HETATM   24  N4  UNL     1       7.249   0.910  -0.696  1.00  0.00           N  
HETATM   25  C12 UNL     1       6.086   0.211  -0.618  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.553  -0.359  -1.780  1.00  0.00           O  
HETATM   27  C13 UNL     1       3.351  -0.433   1.759  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.776  -1.175   2.860  1.00  0.00           O  
HETATM   29  C14 UNL     1       1.994  -0.944   1.281  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.899  -2.320   1.582  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.308  -0.495   1.878  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.380  -1.646   0.457  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.656  -1.643   1.697  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.964   0.879   2.231  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.017   1.538   0.889  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.456  -0.064   1.689  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.640  -0.644  -0.397  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.370  -0.265  -1.589  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.258  -1.824  -0.681  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.602   1.598  -0.845  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.539   1.671   0.573  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.198  -0.217  -0.406  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.252  -0.228  -1.871  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.277   3.547  -1.853  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.251  -0.533  -3.319  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.106   1.096  -0.227  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.023  -0.337  -0.339  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.001  -1.773  -0.743  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.377  -1.810   0.512  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.416   0.464   2.565  1.00  0.00           H  
HETATM   51  H21 UNL     1       7.547   1.763   2.513  1.00  0.00           H  
HETATM   52  H22 UNL     1       9.346   2.586   1.154  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.167  -0.987  -2.287  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.241   0.641   1.970  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.409  -0.723   3.680  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.166  -0.390   1.729  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.101  -2.868   0.758  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    5
CONECT    3   34   35   36
CONECT    4   37   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    8    9   10
CONECT    9   44
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   45
CONECT   14   15
CONECT   15   16   46   47
CONECT   16   17   29   48
CONECT   17   18
CONECT   18   19   27   49
CONECT   19   20   25
CONECT   20   21   21   50
CONECT   21   22   51
CONECT   22   23   23   24
CONECT   23   52
CONECT   24   25   25
CONECT   25   26
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   56
CONECT   30   57
END

HMDB0060072
     RDKit          3D
CMP-N-trimethyl-2-aminoethylphosphonate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.9437   -0.9957    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -0.0445    0.3940 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6314    0.6009    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374   -0.7346   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.9754   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    0.4096   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.7848   -1.7365 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9326    1.7050   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    3.2620   -1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.6692   -1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.2659   -2.4995 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2750    2.4968   -3.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.3990   -3.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.2684   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.0880   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.7969   -0.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3491   -0.3000   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.7063    0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4201    0.0420    0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.5958    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    1.3210    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    1.4746    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    2.1465    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.9101   -0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.2112   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -0.3592   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4326    1.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7757   -1.1745    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -0.9438    1.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8994   -2.3198    1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -0.4946    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6457    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -1.6427    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    0.8790    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    1.5384    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557   -0.0641    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402   -0.6442   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698   -0.2646   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578   -1.8235   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    1.5976   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    1.6712    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.2169   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -0.2284   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    3.5468   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.5333   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.0956   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.3373   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.7734   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -1.8100    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.4644    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    1.7634    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    2.5856    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.9867   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.6405    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.7229    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.3896    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -2.8676    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 16  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  6
 18 49  1  6
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  1
 30 57  1  0
M  CHG  1   2   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CMP-2-Trimethylaminoethylphosphonate	Kegg
CMP-2-Trimethylaminoethylphosphonic acid	Generator
CMP-N-Trimethyl-2-aminoethylphosphonic acid	Generator

Chemical Formula

C₁₄H₂₇N₄O₁₀P₂

Average Molecular Weight

473.3325

Monoisotopic Molecular Weight

473.120241128

IUPAC Name

[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-(trimethylazaniumyl)ethyl]phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-(trimethylammonio)ethyl)phosphinic acid

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1

InChI Key

RNUGPSIGKYHQNQ-OJAKKHQRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Tetrahydrofuran
Quaternary ammonium salt
Heteroaromatic compound
Tetraalkylammonium salt
Organophosphonic acid
Organophosphonic acid derivative
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Organophosphorus compound
Hydrocarbon derivative
Amine
Organic oxide
Primary amine
Organic salt
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide 2-aminoethylphosphonate (CHEBI:3281 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060072)

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
Water Solubility	3.83 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	2.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.29 m³·mol⁻¹	ChemAxon
Polarizability	41.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.516	31661259
DarkChem	[M-H]-	196.14	31661259
DeepCCS	[M+H]+	176.241	30932474
DeepCCS	[M-H]-	174.344	30932474
DeepCCS	[M-2H]-	207.596	30932474
DeepCCS	[M+Na]+	182.019	30932474
AllCCS	[M+H]+	199.9	32859911
AllCCS	[M+H-H2O]+	198.2	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	204.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CMP-N-trimethyl-2-aminoethylphosphonate	C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O	4974.9	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate	C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O	2716.4	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate	C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O	3710.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,isomer #1	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O	3524.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,isomer #2	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C	3524.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O	3500.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O	3573.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,isomer #5	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3580.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,isomer #6	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O	3529.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #1	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	3416.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #10	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O	3455.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #11	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3471.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #12	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O	3397.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #13	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3528.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #14	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O	3428.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #15	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3443.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #2	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3439.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #3	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O	3475.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #4	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3482.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #5	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O	3411.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #6	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	3425.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #7	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C	3476.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #8	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3482.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,isomer #9	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C	3412.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #1	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3378.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #10	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3389.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #11	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	3401.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #12	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3418.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #13	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	3359.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #14	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3462.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #15	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C	3371.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #16	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3390.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #17	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3429.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #18	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O	3344.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #19	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3372.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #2	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	3396.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #20	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3390.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3413.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #4	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	3352.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3432.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #6	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3437.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #7	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3362.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #8	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3460.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,isomer #9	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O	3368.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #1	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3365.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #1	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3118.5	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #1	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4741.7	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #10	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3365.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #10	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3310.7	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #10	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4418.9	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #11	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3391.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #11	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3125.4	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #11	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4563.3	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #12	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	3339.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #12	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	3240.9	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #12	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4656.9	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #13	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3363.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #13	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3249.5	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #13	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4672.8	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #14	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3369.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #14	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3293.1	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #14	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4397.0	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #15	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3346.4	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #15	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3273.3	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #15	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4539.4	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #2	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3379.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #2	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3134.4	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #2	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4754.4	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3327.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3251.9	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4867.3	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3383.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3131.4	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4588.5	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	3328.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	3243.5	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4674.9	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #6	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3355.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #6	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3252.2	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #6	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4697.8	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #7	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3431.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #7	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3146.6	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #7	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4369.0	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #8	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3337.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #8	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3301.7	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #8	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4568.8	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #9	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3358.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #9	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3311.4	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,4TMS,isomer #9	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4589.0	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #1	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3371.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #1	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3125.6	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #1	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #2	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3326.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #2	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3218.8	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #2	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4429.4	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3347.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3227.8	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #3	C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4457.5	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3352.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3222.7	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #4	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4293.3	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3359.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3269.8	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #5	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4185.0	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #6	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3360.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #6	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3223.5	Standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,5TMS,isomer #6	C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4267.0	Standard polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	3766.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	3767.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O	3745.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(CC[N+](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O	3792.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)OP(=O)(O)CC[N+](C)(C)C	3800.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	3741.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3865.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O	3892.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3879.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N1	3813.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(CC[N+](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3937.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	3852.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	3860.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3862.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	3906.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	3897.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N1	3814.3	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3868.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	3909.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	3901.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=N1	3809.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3978.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N1	3945.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4002.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3997.8	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N1	3923.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	4037.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=N1	3947.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=N1	3946.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4001.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N1	3934.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N1	3927.5	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4018.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	3955.9	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4012.7	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N1	3903.0	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3997.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3993.6	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3921.1	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	4029.2	Semi standard non polar	33892256
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N1	3946.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-116s-4594200000-8dd0400781e61af4522a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate GC-MS (3 TMS) - 70eV, Positive	splash10-00dj-1391027000-f100e572dabb82d0e56f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate 10V, Positive-QTOF	splash10-03di-0910100000-9ea0bd9cc9f3f516751e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate 20V, Positive-QTOF	splash10-03di-3900000000-e312ac201ffe6364a0ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate 40V, Positive-QTOF	splash10-03di-5900000000-dc2cb59692d26bc25aba	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C05674

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440755

PDB ID

Not Available

ChEBI ID

3281

Food Biomarker Ontology

Not Available

VMH ID

CMPNTM2AMEP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

Enzyme Details

1. Choline-phosphate cytidylyltransferase B

General function:: Involved in catalytic activity
Specific function:: Controls phosphatidylcholine synthesis.
Gene Name:: PCYT1B
Uniprot ID:: Q9Y5K3
Molecular weight:: 40228.99

Reactions

Cytidine triphosphate + Phosphorylcholine → Pyrophosphate + CMP-N-trimethyl-2-aminoethylphosphonate	details

Enzyme Details

2. Choline-phosphate cytidylyltransferase A

General function:: Involved in catalytic activity
Specific function:: Controls phosphatidylcholine synthesis.
Gene Name:: PCYT1A
Uniprot ID:: P49585
Molecular weight:: 41730.67

Reactions

Cytidine triphosphate + Phosphorylcholine → Pyrophosphate + CMP-N-trimethyl-2-aminoethylphosphonate	details

Enzyme Details

3. Cholinephosphotransferase 1

General function:: Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:: Catalyzes phosphatidylcholine biosynthesis from CDP-choline. It thereby plays a central role in the formation and maintenance of vesicular membranes.
Gene Name:: CHPT1
Uniprot ID:: Q8WUD6
Molecular weight:: 45096.535

Reactions

CMP-N-trimethyl-2-aminoethylphosphonate + Diacylglycerol → Cytidine monophosphate + Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate	details

Enzyme Details

4. Choline/ethanolaminephosphotransferase 1

General function:: Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:: Catalyzes both phosphatidylcholine and phosphatidylethanolamine biosynthesis from CDP-choline and CDP-ethanolamine, respectively. Involved in protein-dependent process of phospholipid transport to distribute phosphatidyl choline to the lumenal surface. Has a higher cholinephosphotransferase activity than ethanolaminephosphotransferase activity.
Gene Name:: CEPT1
Uniprot ID:: Q9Y6K0
Molecular weight:: 46553.135

Reactions

CMP-N-trimethyl-2-aminoethylphosphonate + Diacylglycerol → Cytidine monophosphate + Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate	details

Showing metabocard for CMP-N-trimethyl-2-aminoethylphosphonate (HMDB0060072)

MOL for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

3D MOL for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

3D SDF for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

3D-SDF for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

PDB for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

3D PDB for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

SMILES for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

INCHI for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

Structure for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

3D Structure for HMDB0060072 (CMP-N-trimethyl-2-aminoethylphosphonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions