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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:25:28 UTC

Update Date

2021-09-26 22:57:06 UTC

HMDB ID

HMDB0247417

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Aminohexylamino cAMP

Description

8-Aminohexylamino cAMP belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Based on a literature review a significant number of articles have been published on 8-Aminohexylamino cAMP. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-aminohexylamino camp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Aminohexylamino cAMP is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112102252D          

 30 33  0  0  0  0            999 V2000
   -6.2095   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -0.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    2.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.6736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -2.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -3.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END

HMDB0247417
     RDKit          3D
8-Aminohexylamino cAMP
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.2908    1.7210    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    2.2951    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    1.2753   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.1873    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.7663   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.1068   -1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.7882   -2.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.3151   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -0.8430   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.1361   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.9574    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -4.3249    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -5.1691    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -4.7934    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -3.9928    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.6583    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -2.1371    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.8496    0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.2752    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.1788    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.9059    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.5243    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    1.6163    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    3.0572    0.6927 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0976    3.5838    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    4.2129   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.8944   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.5261   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.1079   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.2988   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.8492    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    0.6730    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    2.2886    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    3.0173    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    2.8869    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.8488   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    0.8443   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3651    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.6248    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.0403   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.7020    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.0865   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.4485   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    1.0068    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    0.9490   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -5.6749    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -5.2540   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -4.4717    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.8294    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.6176    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317   -0.1682    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -0.0677    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405    4.9845   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    1.1796   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    2.0014   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.4170   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18  9  1  0
 29 19  1  0
 17 11  1  0
 28 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END

  Mrv1652309112102252D          

 30 33  0  0  0  0            999 V2000
   -6.2095   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -0.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    2.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.6736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -2.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -3.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247417

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN(N)CC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N7O6P/c1-2-3-4-5-22(18)6-10-21-11-14(17)19-8-20-15(11)23(10)16-12(24)13-9(28-16)7-27-30(25,26)29-13/h8-9,12-13,16,24H,2-7,18H2,1H3,(H,25,26)(H2,17,19,20)

> <INCHI_KEY>
MTPSJZOUBIGSHY-UHFFFAOYSA-N

> <FORMULA>
C16H26N7O6P

> <MOLECULAR_WEIGHT>
443.401

> <EXACT_MASS>
443.168218583

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14414411522262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{6-amino-8-[(1-pentylhydrazin-1-yl)methyl]-9H-purin-9-yl}-2,7-dihydroxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.832797181629615

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588130813859014

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8481092542240605

> <JCHEM_PKA_STRONGEST_BASIC>
5.604002726362155

> <JCHEM_POLAR_SURFACE_AREA>
184.10000000000002

> <JCHEM_REFRACTIVITY>
105.82319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{6-amino-8-[(1-pentylhydrazin-1-yl)methyl]purin-9-yl}-2,7-dihydroxy-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247417
     RDKit          3D
8-Aminohexylamino cAMP
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.2908    1.7210    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    2.2951    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    1.2753   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.1873    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.7663   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.1068   -1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.7882   -2.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.3151   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -0.8430   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.1361   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.9574    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -4.3249    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -5.1691    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -4.7934    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -3.9928    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.6583    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -2.1371    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.8496    0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.2752    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.1788    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.9059    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.5243    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    1.6163    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    3.0572    0.6927 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0976    3.5838    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    4.2129   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.8944   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.5261   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.1079   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.2988   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.8492    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    0.6730    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    2.2886    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    3.0173    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    2.8869    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.8488   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    0.8443   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3651    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.6248    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.0403   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.7020    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.0865   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.4485   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    1.0068    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    0.9490   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -5.6749    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -5.2540   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -4.4717    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.8294    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.6176    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317   -0.1682    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -0.0677    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405    4.9845   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    1.1796   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    2.0014   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.4170   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18  9  1  0
 29 19  1  0
 17 11  1  0
 28 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -11.591  -1.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.257  -1.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.924  -1.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.590  -1.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.256  -1.139   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.923  -1.909   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.589  -1.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.255  -1.909   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.094  -3.441   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.588  -3.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.182  -2.427   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.848  -1.283   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.528   0.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.879   0.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.718   2.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.789   2.702   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.559   1.368   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.265   4.166   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.234   5.311   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       1.272   4.991   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       1.326   6.530   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.748   3.526   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.797   5.205   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.212   0.080   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.722  -2.427   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.492  -3.761   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.722  -5.094   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.182  -5.094   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.588  -6.428   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -4.923  -3.449   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23   20                                                            
CONECT   24   14                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247417
HETATM    1  C1  UNL     1       6.291   1.721   1.646  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.236   2.295   0.767  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.540   1.275  -0.095  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.840   0.187   0.688  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.201  -0.766  -0.330  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.251  -0.107  -1.152  1.00  0.00           N  
HETATM    7  N2  UNL     1       1.996  -0.788  -2.349  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.031   0.315  -0.525  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.226  -0.843  -0.055  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.616  -2.136  -0.120  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.315  -2.957   0.369  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.417  -4.325   0.533  1.00  0.00           C  
HETATM   13  N4  UNL     1       0.643  -5.169   0.128  1.00  0.00           N  
HETATM   14  N5  UNL     1      -1.552  -4.793   1.086  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.563  -3.993   1.473  1.00  0.00           C  
HETATM   16  N6  UNL     1      -2.454  -2.658   1.309  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.343  -2.137   0.763  1.00  0.00           C  
HETATM   18  N7  UNL     1      -0.982  -0.850   0.490  1.00  0.00           N  
HETATM   19  C12 UNL     1      -1.848   0.275   0.775  1.00  0.00           C  
HETATM   20  O1  UNL     1      -3.092  -0.179   1.183  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.909   0.906   1.112  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.378   0.524   1.012  1.00  0.00           C  
HETATM   23  O2  UNL     1      -6.138   1.616   0.692  1.00  0.00           O  
HETATM   24  P1  UNL     1      -5.273   3.057   0.693  1.00  0.00           P  
HETATM   25  O3  UNL     1      -5.098   3.584   2.112  1.00  0.00           O  
HETATM   26  O4  UNL     1      -6.140   4.213  -0.177  1.00  0.00           O  
HETATM   27  O5  UNL     1      -3.755   2.894  -0.076  1.00  0.00           O  
HETATM   28  C15 UNL     1      -3.564   1.526  -0.230  1.00  0.00           C  
HETATM   29  C16 UNL     1      -2.146   1.108  -0.424  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.115   0.299  -1.570  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.017   1.849   2.711  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.546   0.673   1.384  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.234   2.289   1.502  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.736   3.017   0.053  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.535   2.887   1.378  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.752   1.849  -0.659  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.211   0.844  -0.856  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.488  -0.365   1.364  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.012   0.625   1.284  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.065  -1.040  -1.013  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.885  -1.702   0.118  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.935  -0.087  -3.109  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.809  -1.449  -2.493  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.264   1.007   0.322  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.505   0.949  -1.268  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.161  -5.675   0.857  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.861  -5.254  -0.884  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.436  -4.472   1.908  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.415   0.829   1.618  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.733   1.618   1.937  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.432  -0.168   0.122  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.723  -0.068   1.862  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.541   4.984  -0.353  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.243   1.180  -1.043  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.508   2.001  -0.521  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.775  -0.417  -1.405  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8
CONECT    7   42   43
CONECT    8    9   44   45
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   46   47
CONECT   14   15   15
CONECT   15   16   48
CONECT   16   17   17
CONECT   17   18
CONECT   18   19
CONECT   19   20   29   49
CONECT   20   21
CONECT   21   22   28   50
CONECT   22   23   51   52
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   53
CONECT   27   28
CONECT   28   29   54
CONECT   29   30   55
CONECT   30   56
END

HMDB0247417
     RDKit          3D
8-Aminohexylamino cAMP
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.2908    1.7210    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    2.2951    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    1.2753   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.1873    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.7663   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.1068   -1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.7882   -2.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.3151   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -0.8430   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.1361   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.9574    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -4.3249    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -5.1691    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -4.7934    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -3.9928    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.6583    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -2.1371    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.8496    0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.2752    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.1788    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.9059    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.5243    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    1.6163    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    3.0572    0.6927 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0976    3.5838    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    4.2129   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.8944   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.5261   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.1079   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.2988   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.8492    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    0.6730    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    2.2886    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    3.0173    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    2.8869    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.8488   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    0.8443   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3651    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.6248    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.0403   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.7020    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.0865   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.4485   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    1.0068    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    0.9490   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -5.6749    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -5.2540   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -4.4717    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.8294    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.6176    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317   -0.1682    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -0.0677    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405    4.9845   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    1.1796   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    2.0014   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.4170   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18  9  1  0
 29 19  1  0
 17 11  1  0
 28 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆N₇O₆P

Average Molecular Weight

443.401

Monoisotopic Molecular Weight

443.168218583

IUPAC Name

6-{6-amino-8-[(1-pentylhydrazin-1-yl)methyl]-9H-purin-9-yl}-2,7-dihydroxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

Traditional Name

6-{6-amino-8-[(1-pentylhydrazin-1-yl)methyl]purin-9-yl}-2,7-dihydroxy-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

CAS Registry Number

Not Available

SMILES

CCCCCN(N)CC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O

InChI Identifier

InChI=1S/C16H26N7O6P/c1-2-3-4-5-22(18)6-10-21-11-14(17)19-8-20-15(11)23(10)16-12(24)13-9(28-16)7-27-30(25,26)29-13/h8-9,12-13,16,24H,2-7,18H2,1H3,(H,25,26)(H2,17,19,20)

InChI Key

MTPSJZOUBIGSHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Cyclic purine nucleotides

Direct Parent

3',5'-cyclic purine nucleotides

Alternative Parents

Substituents

3',5'-cyclic purine ribonucleotide
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Imidolactam
Heteroaromatic compound
Imidazole
Oxolane
Azole
Secondary alcohol
Alkylhydrazine
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrazine derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Primary amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.82 m³·mol⁻¹	ChemAxon
Polarizability	43.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.647	30932474
DeepCCS	[M-H]-	182.82	30932474
DeepCCS	[M-2H]-	219.095	30932474
DeepCCS	[M+Na]+	195.212	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	201.6	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Aminohexylamino cAMP	CCCCCN(N)CC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O	3518.2	Standard polar	33892256
8-Aminohexylamino cAMP	CCCCCN(N)CC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O	3564.5	Standard non polar	33892256
8-Aminohexylamino cAMP	CCCCCN(N)CC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O	3676.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Aminohexylamino cAMP,2TMS,isomer #1	CCCCCN(N)CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3606.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #1	CCCCCN(N)CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3521.8	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #1	CCCCCN(N)CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5983.9	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3680.0	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3581.3	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	5902.6	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #3	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3723.9	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #3	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3604.7	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #3	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5995.1	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	3679.3	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	3618.5	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	5714.1	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #5	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3704.9	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #5	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3660.9	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #5	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5814.0	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C	3798.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C	3675.6	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C	5894.7	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3817.7	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3744.5	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	6115.9	Standard polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3753.5	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3772.1	Standard non polar	33892256
8-Aminohexylamino cAMP,2TMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	6003.2	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #1	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3631.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #1	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3554.7	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #1	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	5439.0	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #10	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3856.9	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #10	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3785.6	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #10	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	5696.6	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #2	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3654.3	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #2	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3572.6	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #2	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5538.4	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #3	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3738.8	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #3	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3641.1	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #3	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	5515.0	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3768.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3694.8	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5775.4	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #5	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3692.8	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #5	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3699.3	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #5	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5650.6	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	3730.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	3680.4	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	5325.3	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3755.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3728.0	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	5594.4	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3679.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3739.0	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5472.2	Standard polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #9	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C	3772.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #9	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C	3776.5	Standard non polar	33892256
8-Aminohexylamino cAMP,3TMS,isomer #9	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C	5472.9	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #1	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3685.6	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #1	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3601.8	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #1	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	4995.0	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3719.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3649.2	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5346.7	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #3	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3647.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #3	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3636.8	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #3	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5179.6	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3729.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3724.4	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	5070.8	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #5	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3836.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #5	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3734.3	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #5	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5338.1	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #6	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	3728.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #6	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	3751.4	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #6	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N[Si](C)(C)C	4908.6	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #7	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3822.7	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #7	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3768.7	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #7	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	5174.5	Standard polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #8	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3892.6	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #8	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3871.5	Standard non polar	33892256
8-Aminohexylamino cAMP,4TMS,isomer #8	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	5262.0	Standard polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #1	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3710.5	Semi standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #1	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	3643.3	Standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #1	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N[Si](C)(C)C	4563.6	Standard polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #2	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3811.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #2	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3679.7	Standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #2	CCCCCN(CC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4845.1	Standard polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #3	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3884.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #3	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3795.3	Standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #3	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4864.7	Standard polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3869.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	3821.7	Standard non polar	33892256
8-Aminohexylamino cAMP,5TMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)N([Si](C)(C)C)[Si](C)(C)C	4732.5	Standard polar	33892256
8-Aminohexylamino cAMP,6TMS,isomer #1	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3882.9	Semi standard non polar	33892256
8-Aminohexylamino cAMP,6TMS,isomer #1	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3712.3	Standard non polar	33892256
8-Aminohexylamino cAMP,6TMS,isomer #1	CCCCCN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4437.1	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #1	CCCCCN(N)CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	3992.8	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #1	CCCCCN(N)CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	3900.4	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #1	CCCCCN(N)CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	6080.1	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4104.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3983.3	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5920.1	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #3	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4071.8	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #3	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4023.1	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #3	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	6021.0	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	4057.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	3975.6	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	5785.9	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #5	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4024.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #5	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4024.7	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #5	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	5892.3	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C(C)(C)C	4170.7	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C(C)(C)C	4065.9	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C(C)(C)C	5860.6	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4194.3	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.5	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6032.3	Standard polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4101.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4156.4	Standard non polar	33892256
8-Aminohexylamino cAMP,2TBDMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	5962.0	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #1	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4174.6	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #1	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4083.2	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #1	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5553.6	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #10	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4386.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #10	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4338.0	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #10	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5667.0	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #2	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4135.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #2	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4113.0	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #2	CCCCCN(N)CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	5646.5	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #3	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4271.5	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #3	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4204.4	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #3	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5552.7	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4329.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4236.5	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5779.7	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #5	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4212.9	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #5	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4258.7	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #5	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	5664.2	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	4225.7	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	4206.5	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	5435.9	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4269.6	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4230.1	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5652.3	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4164.4	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4258.2	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #8	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	5525.0	Standard polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #9	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C(C)(C)C	4321.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #9	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C(C)(C)C	4327.7	Standard non polar	33892256
8-Aminohexylamino cAMP,3TBDMS,isomer #9	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N[Si](C)(C)C(C)(C)C	5450.7	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #1	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4334.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #1	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4257.9	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #1	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5168.6	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4391.1	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4272.5	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #2	CCCCCN(CC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5428.4	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #3	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4266.3	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #3	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4291.3	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #3	CCCCCN(N)CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	5246.7	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4427.6	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4408.2	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #4	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5114.2	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #5	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4504.5	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #5	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4412.2	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #5	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5377.5	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	4383.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	4416.1	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #6	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N[Si](C)(C)C(C)(C)C	5012.9	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4446.9	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4415.9	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #7	CCCCCN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5274.3	Standard polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #8	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4551.2	Semi standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #8	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4556.9	Standard non polar	33892256
8-Aminohexylamino cAMP,4TBDMS,isomer #8	CCCCCN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5215.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (Non-derivatized) - 70eV, Positive	splash10-0iki-2912000000-bc84332efbf2f9e4b03b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminohexylamino cAMP GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminohexylamino cAMP 10V, Positive-QTOF	splash10-0006-0000900000-473d3b7009d888398b99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminohexylamino cAMP 20V, Positive-QTOF	splash10-002f-0004900000-658b49fe7af895a74ddf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminohexylamino cAMP 40V, Positive-QTOF	splash10-0adu-8964100000-af75f59af452c49ff644	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminohexylamino cAMP 10V, Negative-QTOF	splash10-0006-0000900000-24b8f533f2c7a3bb9264	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminohexylamino cAMP 20V, Negative-QTOF	splash10-0006-1009800000-c741585e61b5f48fb93e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminohexylamino cAMP 40V, Negative-QTOF	splash10-002f-6409600000-70ebaeeaf11438856893	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28593021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78178326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 8-Aminohexylamino cAMP (HMDB0247417)

MOL for HMDB0247417 (8-Aminohexylamino cAMP)

3D MOL for HMDB0247417 (8-Aminohexylamino cAMP)

3D SDF for HMDB0247417 (8-Aminohexylamino cAMP)

3D-SDF for HMDB0247417 (8-Aminohexylamino cAMP)

PDB for HMDB0247417 (8-Aminohexylamino cAMP)

3D PDB for HMDB0247417 (8-Aminohexylamino cAMP)

SMILES for HMDB0247417 (8-Aminohexylamino cAMP)

INCHI for HMDB0247417 (8-Aminohexylamino cAMP)

Structure for HMDB0247417 (8-Aminohexylamino cAMP)

3D Structure for HMDB0247417 (8-Aminohexylamino cAMP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra