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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:38 UTC

HMDB ID

HMDB0001069

Secondary Accession Numbers

HMDB01069

Metabolite Identification

Common Name

2-Phenylaminoadenosine

Description

Selective A2 adenosine receptor agonist; potent coronary vasodilator; weak inhibitor of adenosine uptake by rat cerebral cortical synaptosomes; used as a vasodilator agent; is a potent anti-inflammatory agent, acting at its four G protein coupled receptors. Topical treatment of adenosine to foot wounds in diabetes mellitus has been shown in lab animals to drastically increase tissue repair and reconstruction. Topical administration of adenosine for use in wound healing deficiencies and diabetes mellitus in humans is currently under clinical investigation. Adenosine is a nucleoside comprised of adenine attached to a ribose (ribofuranose) moiety via a beta-N9-glycosidic bond.

Structure

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


  Mrv1652305261923552D          

 26 29  0  0  0  0            999 V2000
    2.9407   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -3.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -5.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -6.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -4.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -4.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -3.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -6.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  2  0  0  0  0
 23 12  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  6  1  0  0  0  0
M  END

HMDB0250597
     RDKit          3D
(2S,3S,4R,5S)-2-(6-Amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 44 47  0  0  0  0  0  0  0  0999 V2000
    1.8253   -2.4534   -2.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.5522   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.9131   -0.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.0614    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5794    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.4691    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    1.2033    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    1.1504    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.3605    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -0.3783   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.3160   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1511    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.4448   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -1.3140   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.7815   -2.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.1935   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.3843   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.4171    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.3743    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.2324    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -0.6428    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -1.8855    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.5990    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    1.8965    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.4794   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.1257   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.0825   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -3.4718   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.2381    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    1.8366    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    1.7352    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581    0.2912    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -1.0197   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.9071   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.4060   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.9358    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    0.2507    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084   -0.1054    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.6969   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -2.5928    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    2.3641    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    2.4371    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    2.4621   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    1.7629   -1.6716 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  2  1  0
 25 18  1  0
 11  6  1  0
 17 13  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv1652305261923552D          

 26 29  0  0  0  0            999 V2000
    2.9407   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -3.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -5.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -6.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -4.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -4.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -3.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -6.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  2  0  0  0  0
 23 12  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001069

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)

> <INCHI_KEY>
SCNILGOVBBRMBK-UHFFFAOYSA-N

> <FORMULA>
C16H18N6O4

> <MOLECULAR_WEIGHT>
358.3519

> <EXACT_MASS>
358.138953094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3382576996023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.027747925666666524

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.425237286800439

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420937979980263

> <JCHEM_PKA_STRONGEST_BASIC>
3.8626235523468253

> <JCHEM_POLAR_SURFACE_AREA>
151.57

> <JCHEM_REFRACTIVITY>
91.62780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-amino-2-(phenylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250597
     RDKit          3D
(2S,3S,4R,5S)-2-(6-Amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 44 47  0  0  0  0  0  0  0  0999 V2000
    1.8253   -2.4534   -2.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.5522   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.9131   -0.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.0614    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5794    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.4691    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    1.2033    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    1.1504    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.3605    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -0.3783   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.3160   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1511    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.4448   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -1.3140   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.7815   -2.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.1935   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.3843   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.4171    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.3743    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.2324    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -0.6428    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -1.8855    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.5990    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    1.8965    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.4794   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.1257   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.0825   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -3.4718   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.2381    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    1.8366    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    1.7352    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581    0.2912    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -1.0197   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.9071   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.4060   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.9358    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    0.2507    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084   -0.1054    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.6969   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -2.5928    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    2.3641    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    2.4371    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    2.4621   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    1.7629   -1.6716 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  2  1  0
 25 18  1  0
 11  6  1  0
 17 13  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       5.489  -8.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.719  -7.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.750  -6.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.996  -8.580   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.157  -7.049   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.430  -4.916   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.140  -9.611   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.979 -11.142   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.386 -11.769   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.416 -10.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.646  -9.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.957 -10.624   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.726  -9.291   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.957  -7.957   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.416  -7.957   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      12.726  -6.623   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.266  -6.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.036  -5.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.576  -5.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.346  -6.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.576  -7.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.036  -7.957   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.726 -11.958   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       4.863 -10.307   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.188  -7.406   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.965  -4.440   0.000  0.00  0.00           O+0
CONECT    1    2    4   24                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    5    6                                                  
CONECT    4    1    5    7                                                  
CONECT    5    4    3                                                       
CONECT    6    3   26                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7   15                                                  
CONECT   12   10   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   12                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    6                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0250597
HETATM    1  N1  UNL     1       1.825  -2.453  -2.755  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.477  -1.552  -1.712  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.366  -0.913  -0.941  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.081  -0.061   0.045  1.00  0.00           C  
HETATM    5  N3  UNL     1       3.050   0.579   0.821  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.453   0.469   0.732  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.240   1.203   1.612  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.615   1.150   1.589  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.283   0.361   0.687  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.534  -0.378  -0.197  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.135  -0.316  -0.164  1.00  0.00           C  
HETATM   12  N4  UNL     1       0.743   0.151   0.255  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.213  -0.445  -0.468  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.134  -1.314  -1.473  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.961  -1.782  -2.050  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.003  -1.194  -1.393  1.00  0.00           C  
HETATM   17  N6  UNL     1      -1.563  -0.384  -0.436  1.00  0.00           N  
HETATM   18  C12 UNL     1      -2.334   0.417   0.478  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.187  -0.374   1.204  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.404   0.232   1.318  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.452  -0.643   0.631  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.463  -1.886   1.266  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.343   1.599   0.726  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.501   1.897   0.037  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.139   1.479  -0.209  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.606   1.126  -1.449  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.224  -2.083  -3.663  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.701  -3.472  -2.655  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.655   1.238   1.579  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.709   1.837   2.336  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.191   1.735   2.288  1.00  0.00           H  
HETATM   32  H6  UNL     1       8.358   0.291   0.636  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.036  -1.020  -0.931  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.591  -0.907  -0.870  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.027  -1.406  -1.670  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.663   0.936   1.203  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.670   0.251   2.414  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.408  -0.105   0.718  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.174  -0.697  -0.423  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.023  -2.593   0.737  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.132   2.364   1.497  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.142   2.437   0.567  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.640   2.462  -0.249  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.356   1.763  -1.672  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5   12   12
CONECT    5    6   29
CONECT    6    7    7   11
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   34
CONECT   12   13
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16   16
CONECT   16   17   35
CONECT   17   18
CONECT   18   19   25   36
CONECT   19   20
CONECT   20   21   23   37
CONECT   21   22   38   39
CONECT   22   40
CONECT   23   24   25   41
CONECT   24   42
CONECT   25   26   43
CONECT   26   44
END

HMDB0250597
     RDKit          3D
(2S,3S,4R,5S)-2-(6-Amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 44 47  0  0  0  0  0  0  0  0999 V2000
    1.8253   -2.4534   -2.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.5522   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.9131   -0.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.0614    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5794    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.4691    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    1.2033    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    1.1504    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.3605    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -0.3783   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.3160   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1511    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.4448   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -1.3140   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.7815   -2.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.1935   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.3843   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.4171    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.3743    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.2324    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -0.6428    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -1.8855    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.5990    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    1.8965    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.4794   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.1257   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.0825   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -3.4718   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.2381    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    1.8366    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    1.7352    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581    0.2912    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -1.0197   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.9071   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.4060   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.9358    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    0.2507    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084   -0.1054    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.6969   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -2.5928    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    2.3641    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    2.4371    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    2.4621   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    1.7629   -1.6716 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  2  1  0
 25 18  1  0
 11  6  1  0
 17 13  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-amino-2-phenylamino-9-b-D-Ribofuranosyl-9H-purine	HMDB
6-amino-2-phenylamino-9-beta-delta-Ribofuranosyl-9H-purine	HMDB
2-Phenylaminoadenosine	MeSH

Chemical Formula

C₁₆H₁₈N₆O₄

Average Molecular Weight

358.3519

Monoisotopic Molecular Weight

358.138953094

IUPAC Name

2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-[6-amino-2-(phenylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

53296-10-9

SMILES

NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)

InChI Key

SCNILGOVBBRMBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidazole
Azole
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.93 g/L	ALOGPS
logP	0.22	ALOGPS
logP	0.028	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.63 m³·mol⁻¹	ChemAxon
Polarizability	36.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	181.906	31661259
DarkChem	[M-H]-	181.322	31661259
AllCCS	[M+H]+	184.884	32859911
AllCCS	[M-H]-	180.828	32859911
DeepCCS	[M+H]+	179.612	30932474
DeepCCS	[M-H]-	177.219	30932474
DeepCCS	[M-2H]-	211.304	30932474
DeepCCS	[M+Na]+	187.148	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylaminoadenosine	NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1	4328.5	Standard polar	33892256
2-Phenylaminoadenosine	NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1	2788.0	Standard non polar	33892256
2-Phenylaminoadenosine	NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1	3637.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylaminoadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O	3491.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C1O	3510.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=C(NC3=CC=CC=C3)N=C21	3493.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O)C1O	3551.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TMS,isomer #5	C[Si](C)(C)N(C1=CC=CC=C1)C1=NC(N)=C2N=CN(C3OC(CO)C(O)C3O)C2=N1	3405.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O	3424.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #10	C[Si](C)(C)N(C1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	3454.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #11	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O)C1O	3402.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C	3434.4	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O	3456.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O	3318.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C	3424.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O	3455.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O	3314.1	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #8	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C	3446.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=C(N(C3=CC=CC=C3)[Si](C)(C)C)N=C21	3308.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3381.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O	3411.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O	3340.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #12	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC3=CC=CC=C3)N=C21	3406.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C	3343.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #14	C[Si](C)(C)N(C1=CC=CC=C1)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO)C(O)C3O)C2=N1	3351.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3420.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	3264.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3429.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	3278.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O	3427.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O	3354.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #8	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3415.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O[Si](C)(C)C	3268.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3416.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3133.8	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4578.5	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O	3321.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O	3401.8	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O	4398.9	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C3=CC=CC=C3)[Si](C)(C)C)N=C21	3316.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C3=CC=CC=C3)[Si](C)(C)C)N=C21	3422.9	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C3=CC=CC=C3)[Si](C)(C)C)N=C21	4425.8	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3256.1	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3116.8	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4501.2	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O	3407.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O	3361.3	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O	4600.1	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3321.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3248.5	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4516.7	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C	3412.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C	3349.6	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C	4580.3	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3327.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3223.6	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4497.5	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O	3337.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O	3465.6	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O	4443.9	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C	3403.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C	3311.9	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C	4502.6	Standard polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3317.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3190.4	Standard non polar	33892256
2-Phenylaminoadenosine,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4422.2	Standard polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3423.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3269.1	Standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4224.0	Standard polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3319.1	Semi standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3152.6	Standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4164.2	Standard polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	3332.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	3367.3	Standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4152.7	Standard polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	3338.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	3339.3	Standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4135.2	Standard polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O[Si](C)(C)C	3331.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O[Si](C)(C)C	3315.9	Standard non polar	33892256
2-Phenylaminoadenosine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C1O[Si](C)(C)C	4067.6	Standard polar	33892256
2-Phenylaminoadenosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3362.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3267.1	Standard non polar	33892256
2-Phenylaminoadenosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3838.6	Standard polar	33892256
2-Phenylaminoadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O	3735.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C1O	3747.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=C(NC3=CC=CC=C3)N=C21	3743.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O)C1O	3759.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=NC(N)=C2N=CN(C3OC(CO)C(O)C3O)C2=N1	3562.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3856.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3811.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O)C1O	3728.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3871.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3873.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O)C1O	3679.8	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C(C)(C)C	3858.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3858.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C1O	3670.1	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3856.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C21	3665.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3986.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O	3924.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3829.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC3=CC=CC=C3)N=C21	3921.4	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3829.4	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO)C(O)C3O)C2=N1	3869.4	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3987.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3787.6	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3997.1	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3801.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O	3937.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3852.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3981.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C1O[Si](C)(C)C(C)(C)C	3780.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4121.1	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3958.9	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2=CC=CC=C2)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4768.3	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C1O	3950.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C1O	4095.0	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C1O	4519.5	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C21	3948.4	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C21	4123.8	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C21	4540.0	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3918.5	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3824.9	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4688.9	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4063.0	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4136.5	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4718.9	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3959.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3992.8	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4678.9	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4070.9	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4120.5	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4702.6	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3966.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3954.4	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4663.6	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O)C1O	3972.7	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O)C1O	4148.1	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)N=C32)C(O)C1O	4563.7	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C(C)(C)C	4053.2	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C(C)(C)C	4070.5	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(NC4=CC=CC=C4)N=C32)C1O[Si](C)(C)C(C)(C)C	4647.7	Standard polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3936.3	Semi standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3934.2	Standard non polar	33892256
2-Phenylaminoadenosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4611.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0597-9043000000-9fd8b1b8f55d64f434d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (3 TMS) - 70eV, Positive	splash10-0c00-7100190000-d46a28e1d7b6ebcfe316	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylaminoadenosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylaminoadenosine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4i-0029000000-a6926d8856101a5b0e90	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylaminoadenosine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004i-0090000000-d6a25977a79cbae0a3f8	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylaminoadenosine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0a6r-0090000000-b94e7ef29b59c95de9df	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 10V, Positive-QTOF	splash10-004i-0094000000-2938a95be8a3cab5bd93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 20V, Positive-QTOF	splash10-004i-0090000000-884dcdce798fa935a024	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 40V, Positive-QTOF	splash10-004j-1970000000-aac5786974e6a475eea2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 10V, Negative-QTOF	splash10-0a6r-0059000000-48f3aca57746e3b660d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 20V, Negative-QTOF	splash10-004i-0190000000-52c19a83c859aa9ffb31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 40V, Negative-QTOF	splash10-002g-4940000000-0fad889cc4652507731d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 10V, Positive-QTOF	splash10-004i-0092000000-b2aa9581737007fa269b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 20V, Positive-QTOF	splash10-004i-0090000000-ec06aee55c4120685185	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 40V, Positive-QTOF	splash10-004i-1190000000-53d561e539fc9ecea821	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 10V, Negative-QTOF	splash10-004i-0091000000-2fa63439ed2de28b4301	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 20V, Negative-QTOF	splash10-004i-0090000000-3360c0fce2a1a2c799f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylaminoadenosine 40V, Negative-QTOF	splash10-0ar3-3930000000-f8ca8987f8c8e9df3459	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

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

FDB022408

KNApSAcK ID

Not Available

Chemspider ID

1528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5981

PubChem Compound

1585

PDB ID

Not Available

ChEBI ID

91804

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Omura, Kiyoshi; Marumoto, Ryuji; Furukawa, Yoshiyasu. Synthesis of 2-phenylaminoadenosine from imidazole nucleosides. Chemical & Pharmaceutical Bulletin (1981), 29(7), 1870-5.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Dionisotti S, Ongini E, Zocchi C, Kull B, Arslan G, Fredholm BB: Characterization of human A2A adenosine receptors with the antagonist radioligand [3H]-SCH 58261. Br J Pharmacol. 1997 Jun;121(3):353-60. [PubMed:9179373 ]
Wilson CN, Batra VK: Lipopolysaccharide binds to and activates A(1) adenosine receptors on human pulmonary artery endothelial cells. J Endotoxin Res. 2002;8(4):263-71. [PubMed:12230916 ]
Kull B, Arslan G, Nilsson C, Owman C, Lorenzen A, Schwabe U, Fredholm BB: Differences in the order of potency for agonists but not antagonists at human and rat adenosine A2A receptors. Biochem Pharmacol. 1999 Jan 1;57(1):65-75. [PubMed:9920286 ]

Showing metabocard for 2-Phenylaminoadenosine (HMDB0001069)

MOL for HMDB0001069 (2-Phenylaminoadenosine)

3D MOL for HMDB0001069 (2-Phenylaminoadenosine)

3D SDF for HMDB0001069 (2-Phenylaminoadenosine)

3D-SDF for HMDB0001069 (2-Phenylaminoadenosine)

PDB for HMDB0001069 (2-Phenylaminoadenosine)

3D PDB for HMDB0001069 (2-Phenylaminoadenosine)

SMILES for HMDB0001069 (2-Phenylaminoadenosine)

INCHI for HMDB0001069 (2-Phenylaminoadenosine)

Structure for HMDB0001069 (2-Phenylaminoadenosine)

3D Structure for HMDB0001069 (2-Phenylaminoadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra