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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:25:22 UTC

Update Date

2022-11-23 21:42:15 UTC

HMDB ID

HMDB0247415

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-(6-Aminohexylamino)-cAMP

Description

8-(6-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 very few articles have been published on 8-(6-Aminohexylamino)-cAMP. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-(6-aminohexylamino)-camp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-(6-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
   -1.9352    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -4.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -4.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -3.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    1.2636    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    2.0881    0.0000 O   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
  2  6  1  0  0  0  0
  5  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0247415
     RDKit          3D
8-AHA-cAMP
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8127    1.6335    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.0691   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -0.1537   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.1073   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.6464    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.8359    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.4255    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1429    0.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.1816    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.4758    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -3.1319   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -4.4596   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -5.4566   -0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -4.8008   -0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -3.9151   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.6258   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.2247    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.0041    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.2451    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.0333    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.0965   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    0.8324   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    2.0645   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.3036   -0.9814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8702    4.2780   -2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    4.2043    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    2.7518   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    1.4398   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.2325   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.4911   -0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.6804    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    1.1380    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    1.8416   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295    0.8824   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9017    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.6823   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -0.8975   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.7695   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.1011    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    1.7140    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.2667    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.5567   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.9690   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.1288    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.8384    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -5.3944   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -6.3131    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -4.1798   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7213    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    1.9144    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    0.2856   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.1895    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    4.3072    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.7193   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    0.9045   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    2.4355    0.8528 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
  7  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
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 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
   -1.9352    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -4.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -4.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -3.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    1.2636    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    2.0881    0.0000 O   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
  2  6  1  0  0  0  0
  5  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247415

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCCCNC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)

> <INCHI_KEY>
WCWLOZYNRVLFOG-UHFFFAOYSA-N

> <FORMULA>
C16H26N7O6P

> <MOLECULAR_WEIGHT>
443.401

> <EXACT_MASS>
443.168218583

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.895166844452355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.5013998183581618

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.587929090419461

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8235841687635865

> <JCHEM_PKA_STRONGEST_BASIC>
10.20369320755644

> <JCHEM_POLAR_SURFACE_AREA>
192.88999999999996

> <JCHEM_REFRACTIVITY>
106.61839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247415
     RDKit          3D
8-AHA-cAMP
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8127    1.6335    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.0691   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -0.1537   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.1073   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.6464    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.8359    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.4255    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1429    0.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.1816    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.4758    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -3.1319   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -4.4596   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -5.4566   -0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -4.8008   -0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -3.9151   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.6258   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.2247    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.0041    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.2451    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.0333    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.0965   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    0.8324   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    2.0645   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.3036   -0.9814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8702    4.2780   -2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    4.2043    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    2.7518   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    1.4398   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.2325   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.4911   -0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.6804    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    1.1380    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    1.8416   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295    0.8824   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9017    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.6823   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -0.8975   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.7695   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.1011    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    1.7140    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.2667    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.5567   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.9690   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.1288    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.8384    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -5.3944   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -6.3131    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -4.1798   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7213    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    1.9144    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    0.2856   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.1895    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    4.3072    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.7193   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    0.9045   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    2.4355    0.8528 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
  7  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
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 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      -3.612   1.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.088   0.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.595  -0.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.756  -1.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.349  -2.408   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.318  -1.264   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -4.029  -3.915   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.059  -5.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.289  -6.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.059  -7.726   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.599  -7.726   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -7.369  -6.393   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.599  -5.059   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -4.289  -9.060   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -2.783  -6.073   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.622  -4.541   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.288  -3.771   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.046  -4.541   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.379  -3.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.713  -4.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.047  -3.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.380  -4.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.714  -3.771   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.048  -4.541   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -7.089  -2.552   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.625   0.894   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -6.149   2.359   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      -7.674   2.573   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.643   2.679   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.203   3.898   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   10                                                            
CONECT   15    9   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    4                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27    1                                                       
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247415
HETATM    1  N1  UNL     1       6.813   1.633   1.001  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.037   1.069  -0.292  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.228  -0.154  -0.538  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.759   0.107  -0.521  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.239   0.646   0.753  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.726   0.836   0.719  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.966  -0.426   0.475  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.547  -0.143   0.467  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.408  -1.182   0.253  1.00  0.00           C  
HETATM   10  N3  UNL     1      -0.094  -2.476   0.045  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.257  -3.132  -0.113  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.537  -4.460  -0.350  1.00  0.00           C  
HETATM   13  N4  UNL     1      -0.537  -5.457  -0.480  1.00  0.00           N  
HETATM   14  N5  UNL     1      -2.832  -4.801  -0.459  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.831  -3.915  -0.348  1.00  0.00           C  
HETATM   16  N6  UNL     1      -3.534  -2.626  -0.117  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.258  -2.225   0.002  1.00  0.00           C  
HETATM   18  N7  UNL     1      -1.744  -1.004   0.230  1.00  0.00           N  
HETATM   19  C12 UNL     1      -2.437   0.245   0.415  1.00  0.00           C  
HETATM   20  O1  UNL     1      -3.798  -0.033   0.445  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.432   1.097  -0.011  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.828   0.832  -0.516  1.00  0.00           C  
HETATM   23  O2  UNL     1      -6.427   2.064  -0.765  1.00  0.00           O  
HETATM   24  P1  UNL     1      -5.322   3.304  -0.981  1.00  0.00           P  
HETATM   25  O3  UNL     1      -5.870   4.278  -2.020  1.00  0.00           O  
HETATM   26  O4  UNL     1      -5.111   4.204   0.452  1.00  0.00           O  
HETATM   27  O5  UNL     1      -3.836   2.752  -1.560  1.00  0.00           O  
HETATM   28  C15 UNL     1      -3.586   1.440  -1.246  1.00  0.00           C  
HETATM   29  C16 UNL     1      -2.185   1.233  -0.670  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.821   2.491  -0.136  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.969   2.680   1.020  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.284   1.138   1.766  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.745   1.842  -1.071  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.129   0.882  -0.462  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.500  -0.902   0.268  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.545  -0.682  -1.476  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.252  -0.898  -0.690  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.455   0.770  -1.384  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.589   0.101   1.630  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.616   1.714   0.871  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.389   1.267   1.665  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.486   1.557  -0.080  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.255  -0.969  -0.449  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.232  -1.129   1.310  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.242   0.838   0.622  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.246  -5.394  -1.173  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.535  -6.313   0.119  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.873  -4.180  -0.435  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.194   0.721   1.394  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.401   1.914   0.721  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.720   0.286  -1.489  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.424   0.189   0.145  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.144   4.307   0.649  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.802   0.719  -2.037  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.508   0.904  -1.461  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.962   2.435   0.853  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   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

HMDB0247415
     RDKit          3D
8-AHA-cAMP
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8127    1.6335    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.0691   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -0.1537   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.1073   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.6464    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.8359    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.4255    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1429    0.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.1816    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.4758    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -3.1319   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -4.4596   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -5.4566   -0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -4.8008   -0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -3.9151   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.6258   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.2247    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.0041    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.2451    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.0333    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.0965   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    0.8324   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    2.0645   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.3036   -0.9814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8702    4.2780   -2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    4.2043    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    2.7518   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    1.4398   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.2325   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.4911   -0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.6804    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    1.1380    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    1.8416   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295    0.8824   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9017    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.6823   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -0.8975   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.7695   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.1011    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    1.7140    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.2667    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.5567   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.9690   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.1288    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.8384    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -5.3944   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -6.3131    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -4.1798   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7213    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    1.9144    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    0.2856   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.1895    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    4.3072    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.7193   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    0.9045   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    2.4355    0.8528 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
  7  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
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 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-[(6-aminohexyl)amino]-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-[(6-aminohexyl)amino]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

NCCCCCCNC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O

InChI Identifier

InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)

InChI Key

WCWLOZYNRVLFOG-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
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Aminoimidazole
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Secondary amine
Azacycle
Organoheterocyclic compound
Oxacycle
Amine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Primary aliphatic amine
Primary amine
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.4	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.62 m³·mol⁻¹	ChemAxon
Polarizability	43.9 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]+	192.401	30932474
DeepCCS	[M-H]-	188.381	30932474
DeepCCS	[M-2H]-	224.925	30932474
DeepCCS	[M+Na]+	201.216	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-AHA-cAMP	NCCCCCCNC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O	4096.8	Standard polar	33892256
8-AHA-cAMP	NCCCCCCNC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O	3717.6	Standard non polar	33892256
8-AHA-cAMP	NCCCCCCNC1=NC2=C(N=CN=C2N)N1C1OC2COP(O)(=O)OC2C1O	3944.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-AHA-cAMP,2TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N)N=CN=C21	3870.7	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N)N=CN=C21	3639.5	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N)N=CN=C21	6152.9	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #10	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3949.5	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #10	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3835.7	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #10	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	6269.4	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #11	C[Si](C)(C)N(C1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	4005.6	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #11	C[Si](C)(C)N(C1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3899.9	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #11	C[Si](C)(C)N(C1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	6229.4	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	3955.6	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	3822.3	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	6276.5	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #2	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3974.6	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #2	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3715.0	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #2	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	6129.0	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3950.4	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3708.9	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	6183.1	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3835.5	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3694.2	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N)N=CN=C21	6432.9	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #5	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3970.4	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #5	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3758.8	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #5	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5925.1	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3940.9	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3782.1	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5985.6	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #7	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	3834.7	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #7	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	3757.7	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #7	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	6262.5	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #8	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4073.3	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #8	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3812.5	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #8	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	6145.9	Standard polar	33892256
8-AHA-cAMP,2TMS,isomer #9	C[Si](C)(C)N(CCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	4096.0	Semi standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #9	C[Si](C)(C)N(CCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3915.4	Standard non polar	33892256
8-AHA-cAMP,2TMS,isomer #9	C[Si](C)(C)N(CCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	6361.8	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #1	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3887.2	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #1	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3680.0	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #1	C[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5635.1	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #10	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4009.6	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #10	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	3872.3	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #10	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	5805.6	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #11	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)[Si](C)(C)C	3863.4	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #11	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)[Si](C)(C)C	3802.1	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #11	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)[Si](C)(C)C	5743.4	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #12	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3911.7	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #12	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3849.9	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #12	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	5659.2	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3864.4	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3794.5	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5747.5	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4149.1	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	3926.5	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	5944.4	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #15	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3998.1	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #15	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3871.4	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #15	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	5855.9	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #16	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4053.0	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #16	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3899.1	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #16	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	5751.5	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #17	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4038.9	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #17	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3957.2	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #17	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	6116.4	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #18	C[Si](C)(C)N(CCCCCCN)C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3953.4	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #18	C[Si](C)(C)N(CCCCCCN)C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	3911.1	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #18	C[Si](C)(C)N(CCCCCCN)C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	5915.7	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3871.7	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3664.1	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5687.6	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3767.1	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3653.2	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N)N=CN=C21	6000.0	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #4	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	4001.3	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #4	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3757.1	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #4	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5751.4	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #5	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	4028.1	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #5	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3838.1	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #5	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	6003.3	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #6	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3869.3	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #6	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3766.3	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #6	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	5927.4	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #7	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3934.0	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #7	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3804.8	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #7	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5853.7	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3887.5	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3742.4	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5927.0	Standard polar	33892256
8-AHA-cAMP,3TMS,isomer #9	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3984.5	Semi standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #9	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3804.3	Standard non polar	33892256
8-AHA-cAMP,3TMS,isomer #9	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5552.3	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #1	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3913.5	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #1	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3704.5	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #1	C[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5220.8	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #10	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3884.1	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #10	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3826.7	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #10	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5595.5	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	4061.2	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3905.4	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5410.7	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #12	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)[Si](C)(C)C	3912.2	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #12	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)[Si](C)(C)C	3840.7	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #12	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O)[Si](C)(C)C	5317.8	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #13	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3965.3	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #13	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3872.3	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #13	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5188.2	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #14	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	3969.1	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #14	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	3911.4	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #14	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	5650.0	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #15	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3880.6	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #15	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3861.9	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #15	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	5412.4	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #16	C[Si](C)(C)N(CCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	4144.7	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #16	C[Si](C)(C)N(CCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	4007.6	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #16	C[Si](C)(C)N(CCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	5562.4	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4104.5	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	3983.9	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	5678.9	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #18	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3982.7	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #18	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	3947.4	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #18	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C	5451.3	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #2	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3947.6	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #2	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3781.7	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #2	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	5549.9	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #3	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3803.3	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #3	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3703.5	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #3	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	5492.5	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3862.3	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3731.2	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5370.1	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3816.4	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3696.9	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5485.1	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	4088.5	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3863.4	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5589.3	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #7	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3926.8	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #7	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3797.7	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #7	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	5490.3	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #8	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3977.3	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #8	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3837.7	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #8	C[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5370.2	Standard polar	33892256
8-AHA-cAMP,4TMS,isomer #9	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3986.5	Semi standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #9	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3881.5	Standard non polar	33892256
8-AHA-cAMP,4TMS,isomer #9	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	5821.3	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4020.6	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3798.9	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	5081.0	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	4044.2	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	3933.6	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O	5160.2	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #11	C[Si](C)(C)NCCCCCCN(C1=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	3933.4	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #11	C[Si](C)(C)NCCCCCCN(C1=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	3888.5	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #11	C[Si](C)(C)NCCCCCCN(C1=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	4897.7	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #12	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4134.8	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #12	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4047.0	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #12	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	5245.8	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #2	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3870.8	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #2	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3734.2	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #2	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4971.9	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #3	C[Si](C)(C)NCCCCCCNC1=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	3929.0	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #3	C[Si](C)(C)NCCCCCCNC1=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	3751.9	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #3	C[Si](C)(C)NCCCCCCNC1=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	4831.1	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3917.7	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	3800.9	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N)N=CN=C21	5408.4	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #5	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3846.3	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #5	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3732.0	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #5	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5126.0	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #6	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4110.2	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #6	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3928.3	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #6	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5177.3	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	4065.9	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	3900.0	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C	5317.5	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #8	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3942.0	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #8	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	3853.8	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #8	C[Si](C)(C)NCCCCCCN(C1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C)[Si](C)(C)C	5045.5	Standard polar	33892256
8-AHA-cAMP,5TMS,isomer #9	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	4088.6	Semi standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #9	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3958.9	Standard non polar	33892256
8-AHA-cAMP,5TMS,isomer #9	C[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	5018.6	Standard polar	33892256
8-AHA-cAMP,6TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4069.5	Semi standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3831.9	Standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4703.2	Standard polar	33892256
8-AHA-cAMP,6TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4007.8	Semi standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3829.8	Standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4842.5	Standard polar	33892256
8-AHA-cAMP,6TMS,isomer #3	C[Si](C)(C)NCCCCCCN(C1=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)[Si](C)(C)C	3903.1	Semi standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #3	C[Si](C)(C)NCCCCCCN(C1=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)[Si](C)(C)C	3768.3	Standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #3	C[Si](C)(C)NCCCCCCN(C1=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)[Si](C)(C)C	4580.0	Standard polar	33892256
8-AHA-cAMP,6TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4118.6	Semi standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3939.1	Standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #4	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4872.8	Standard polar	33892256
8-AHA-cAMP,6TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	4102.8	Semi standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3962.6	Standard non polar	33892256
8-AHA-cAMP,6TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	4756.8	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N)N=CN=C21	4278.1	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N)N=CN=C21	4006.2	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N)N=CN=C21	6225.6	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4351.1	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4227.1	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	6244.0	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4384.2	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4275.2	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	6153.8	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4332.1	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4230.7	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	6227.3	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4409.8	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4115.5	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	6150.0	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4354.6	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4124.1	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	6177.8	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4244.4	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4115.7	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	6411.4	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4366.7	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4109.2	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	6004.2	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4298.9	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4132.2	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	6039.7	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4199.7	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4124.8	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	6301.9	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4465.6	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4196.6	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	6112.5	Standard polar	33892256
8-AHA-cAMP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4490.1	Semi standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4282.8	Standard non polar	33892256
8-AHA-cAMP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	6289.5	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4468.1	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4200.5	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	5758.2	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4562.0	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4364.9	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	5872.2	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)[Si](C)(C)C(C)(C)C	4411.0	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)[Si](C)(C)C(C)(C)C	4321.9	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O)[Si](C)(C)C(C)(C)C	5844.2	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN)=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O1	4435.7	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN)=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O1	4366.6	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(NCCCCCCN)=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O1	5706.0	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4375.0	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4318.8	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	5816.2	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4704.7	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4470.8	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	5923.4	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4557.9	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	4423.6	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O)[Si](C)(C)C(C)(C)C	5850.7	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4608.5	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4448.1	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	5733.2	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4608.6	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4485.2	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	6088.1	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCCCN)C1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4487.7	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCCCN)C1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	4456.8	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCCCN)C1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O	5869.4	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4400.7	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4204.9	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	5780.6	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4313.6	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4192.7	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	6082.7	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4570.6	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4309.1	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	5795.9	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4624.8	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4364.4	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	6009.8	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4466.7	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4320.8	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5976.0	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4486.9	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4355.5	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5845.8	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4432.2	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4313.7	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	5946.0	Standard polar	33892256
8-AHA-cAMP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4516.2	Semi standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4317.8	Standard non polar	33892256
8-AHA-cAMP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCCCNC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	5671.5	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	4605.9	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	4362.3	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	5393.6	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4603.7	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4522.7	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5567.1	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4724.3	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	4548.3	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O	5516.7	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=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	4588.2	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=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	4495.9	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=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	5436.1	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	4654.9	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	4542.9	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	5290.2	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4645.3	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	4544.0	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC4=C(N)N=CN=C43)C(O)C2O1	5726.9	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O1	4535.9	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O1	4532.1	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O1	5438.8	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCCCNC1=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	4854.8	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCCCNC1=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	4692.2	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCCCNC1=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	5522.6	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4804.6	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	4662.1	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O	5665.0	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=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	4715.2	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=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	4645.9	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=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	5429.8	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4661.3	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4403.4	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	5649.3	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4508.4	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4346.7	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N)N=CN=C2N1C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5615.7	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4537.2	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4393.6	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(NCCCCCCN)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5420.7	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4479.0	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	4358.3	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(N(CCCCCCN)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O[Si](C)(C)C(C)(C)C)OC2C1O[Si](C)(C)C(C)(C)C	5556.1	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4797.5	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	4531.0	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C	5630.8	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4644.2	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4482.5	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCCCN(C1=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC2COP(=O)(O)OC2C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5543.7	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	4709.9	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	4522.1	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCCCNC1=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	5407.0	Standard polar	33892256
8-AHA-cAMP,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4720.8	Semi standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	4536.3	Standard non polar	33892256
8-AHA-cAMP,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C(N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N)N=CN=C21	5851.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(6-Aminohexylamino)-cAMP GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mjr-4921100000-9545915a9f5d9cf96289	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(6-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-(6-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-(6-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-(6-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-(6-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-(6-Aminohexylamino)-cAMP GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(6-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-(6-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-(6-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-(6-Aminohexylamino)-cAMP GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(6-Aminohexylamino)-cAMP GC-MS (TBDMS_1_5) - 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-(6-Aminohexylamino)-cAMP 10V, Positive-QTOF	splash10-002f-0000900000-381e1562268b94e9c032	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(6-Aminohexylamino)-cAMP 20V, Positive-QTOF	splash10-002f-0010900000-d61dec3b4701488df6c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(6-Aminohexylamino)-cAMP 40V, Positive-QTOF	splash10-0a4i-9582200000-7c695582f71863697a63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(6-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-(6-Aminohexylamino)-cAMP 20V, Negative-QTOF	splash10-0006-0002900000-a6a4a2e2ff0a7451af1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(6-Aminohexylamino)-cAMP 40V, Negative-QTOF	splash10-004l-8509300000-aa4128ac17da2402c731	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	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1906

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-(6-Aminohexylamino)-cAMP (HMDB0247415)

MOL for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

3D MOL for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

3D SDF for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

3D-SDF for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

PDB for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

3D PDB for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

SMILES for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

INCHI for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

Structure for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

3D Structure for HMDB0247415 (8-(6-Aminohexylamino)-cAMP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra