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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:27:59 UTC

Update Date

2022-11-23 21:42:16 UTC

HMDB ID

HMDB0247461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-pCPT-2'-O-Me-cAMP

Description

8-pCPT-2'-O-Me-cAMP belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Based on a literature review a significant number of articles have been published on 8-pCPT-2'-O-Me-cAMP. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-pcpt-2'-o-me-camp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-pCPT-2'-O-Me-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

  Mrv1652309112102282D          

 31 35  0  0  0  0            999 V2000
   -2.6042   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -4.5889    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -5.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -4.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0247461
     RDKit          3D
8-Pcpt-2'-O-Me-cAMP
 48 52  0  0  0  0  0  0  0  0999 V2000
   -1.3512   -1.2759    2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -1.8791    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -1.1500   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -2.0088   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -2.4620   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -1.3121   -0.0806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2687   -1.7620   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.1576    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.1224   -0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.1942   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.0888   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.2931   -2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.6536   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    0.3731   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1978   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.3393   -0.4109 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -1.1038    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.7692   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.5946   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -0.7600    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.5443    1.6574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.0954    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -1.2641    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.4089    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    2.3152   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    3.6720    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.3503    0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    4.3096    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    3.6577   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.3433   -0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.6554   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -0.2242    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.7873    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.1699    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.2706    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -2.8653   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -1.9577    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    0.7790   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.6469   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.6543   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.5575   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -0.6405   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -0.3330   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -1.2205    2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.5283    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    4.1044    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    5.0868    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    4.1880   -0.5596 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  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 13  3  1  0
 31 14  1  0
 11  4  1  0
 23 17  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
 27 47  1  0
 29 48  1  0
M  END

  Mrv1652309112102282D          

 31 35  0  0  0  0            999 V2000
   -2.6042   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -4.5889    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -5.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -4.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247461

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(OC2COP(O)(=O)OC12)N1C(SC2=CC=C(Cl)C=C2)=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)

> <INCHI_KEY>
BCGHHRAUZWOTNH-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN5O6PS

> <MOLECULAR_WEIGHT>
485.84

> <EXACT_MASS>
485.0325692

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
44.01537596994241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-2-hydroxy-7-methoxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.9591537006260287

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.341185150251032

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.825449239422046

> <JCHEM_PKA_STRONGEST_BASIC>
3.6185397502197443

> <JCHEM_POLAR_SURFACE_AREA>
143.84000000000003

> <JCHEM_REFRACTIVITY>
112.0029

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247461
     RDKit          3D
8-Pcpt-2'-O-Me-cAMP
 48 52  0  0  0  0  0  0  0  0999 V2000
   -1.3512   -1.2759    2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -1.8791    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -1.1500   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -2.0088   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -2.4620   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -1.3121   -0.0806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2687   -1.7620   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.1576    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.1224   -0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.1942   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.0888   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.2931   -2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.6536   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    0.3731   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1978   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.3393   -0.4109 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -1.1038    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.7692   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.5946   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -0.7600    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.5443    1.6574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.0954    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -1.2641    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.4089    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    2.3152   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    3.6720    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.3503    0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    4.3096    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    3.6577   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.3433   -0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.6554   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -0.2242    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.7873    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.1699    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.2706    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -2.8653   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -1.9577    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    0.7790   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.6469   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.6543   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.5575   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -0.6405   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -0.3330   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -1.2205    2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.5283    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    4.1044    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    5.0868    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    4.1880   -0.5596 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  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 13  3  1  0
 31 14  1  0
 11  4  1  0
 23 17  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
 27 47  1  0
 29 48  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      -4.861  -4.210   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.454  -3.584   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.208  -4.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.424  -8.011   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.568  -9.042   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -3.033  -8.566   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -3.247 -10.091   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.353  -7.060   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.572  -8.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.161  -5.259   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.530   1.777   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -2.713  -1.303   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.023   2.698   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.483   2.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.713   1.365   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -5.793   4.032   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17                                                            
CONECT   22   16   23                                                       
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0247461
HETATM    1  C1  UNL     1      -1.351  -1.276   2.151  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.169  -1.879   0.926  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.820  -1.150  -0.037  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.690  -2.009  -0.940  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.823  -2.462  -0.374  1.00  0.00           O  
HETATM    6  P1  UNL     1      -4.995  -1.312  -0.081  1.00  0.00           P  
HETATM    7  O3  UNL     1      -6.269  -1.762  -0.790  1.00  0.00           O  
HETATM    8  O4  UNL     1      -5.216  -1.158   1.570  1.00  0.00           O  
HETATM    9  O5  UNL     1      -4.477   0.122  -0.810  1.00  0.00           O  
HETATM   10  C4  UNL     1      -4.017  -0.194  -2.063  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.833  -1.089  -2.099  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.685  -0.293  -2.158  1.00  0.00           O  
HETATM   13  C6  UNL     1      -0.865  -0.654  -1.127  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.008   0.373  -0.660  1.00  0.00           N  
HETATM   15  C7  UNL     1       1.300   0.198  -0.334  1.00  0.00           C  
HETATM   16  S1  UNL     1       2.207  -1.339  -0.411  1.00  0.00           S  
HETATM   17  C8  UNL     1       3.888  -1.104   0.113  1.00  0.00           C  
HETATM   18  C9  UNL     1       4.919  -0.769  -0.736  1.00  0.00           C  
HETATM   19  C10 UNL     1       6.218  -0.595  -0.285  1.00  0.00           C  
HETATM   20  C11 UNL     1       6.492  -0.760   1.055  1.00  0.00           C  
HETATM   21 CL1  UNL     1       8.136  -0.544   1.657  1.00  0.00          CL  
HETATM   22  C12 UNL     1       5.482  -1.095   1.934  1.00  0.00           C  
HETATM   23  C13 UNL     1       4.184  -1.264   1.447  1.00  0.00           C  
HETATM   24  N2  UNL     1       1.738   1.409   0.051  1.00  0.00           N  
HETATM   25  C14 UNL     1       0.756   2.315  -0.029  1.00  0.00           C  
HETATM   26  C15 UNL     1       0.643   3.672   0.232  1.00  0.00           C  
HETATM   27  N3  UNL     1       1.782   4.350   0.700  1.00  0.00           N  
HETATM   28  N4  UNL     1      -0.531   4.310   0.040  1.00  0.00           N  
HETATM   29  C16 UNL     1      -1.619   3.658  -0.408  1.00  0.00           C  
HETATM   30  N5  UNL     1      -1.496   2.343  -0.657  1.00  0.00           N  
HETATM   31  C17 UNL     1      -0.353   1.655  -0.484  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.941  -0.224   2.153  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.845  -1.787   2.983  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.413  -1.170   2.435  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.332  -0.271   0.350  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.060  -2.865  -1.251  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.901  -1.958   2.078  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.780   0.779  -2.582  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.834  -0.647  -2.674  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.851  -1.654  -3.071  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.286  -1.558  -1.440  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.697  -0.640  -1.788  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.038  -0.333  -0.932  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.722  -1.221   2.985  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.396  -1.528   2.149  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.177   4.104   1.648  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.236   5.087   0.123  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.566   4.188  -0.560  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   13   35
CONECT    4    5   11   36
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   37
CONECT    9   10
CONECT   10   11   38   39
CONECT   11   12   40
CONECT   12   13
CONECT   13   14   41
CONECT   14   15   31
CONECT   15   16   24   24
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   22
CONECT   22   23   23   44
CONECT   23   45
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   28
CONECT   27   46   47
CONECT   28   29   29
CONECT   29   30   48
CONECT   30   31   31
END

HMDB0247461
     RDKit          3D
8-Pcpt-2'-O-Me-cAMP
 48 52  0  0  0  0  0  0  0  0999 V2000
   -1.3512   -1.2759    2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -1.8791    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -1.1500   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -2.0088   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -2.4620   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -1.3121   -0.0806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2687   -1.7620   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.1576    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.1224   -0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.1942   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.0888   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.2931   -2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.6536   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    0.3731   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1978   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.3393   -0.4109 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -1.1038    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.7692   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.5946   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -0.7600    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.5443    1.6574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.0954    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -1.2641    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.4089    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    2.3152   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    3.6720    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.3503    0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    4.3096    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    3.6577   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.3433   -0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.6554   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -0.2242    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.7873    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.1699    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.2706    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -2.8653   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -1.9577    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    0.7790   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.6469   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.6543   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.5575   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -0.6405   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -0.3330   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -1.2205    2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.5283    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    4.1044    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    5.0868    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    4.1880   -0.5596 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  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 13  3  1  0
 31 14  1  0
 11  4  1  0
 23 17  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
 27 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇ClN₅O₆PS

Average Molecular Weight

485.84

Monoisotopic Molecular Weight

485.0325692

IUPAC Name

6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-2-hydroxy-7-methoxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

Traditional Name

6-{6-amino-8-[(4-chlorophenyl)sulfanyl]purin-9-yl}-2-hydroxy-7-methoxy-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

CAS Registry Number

Not Available

SMILES

COC1C(OC2COP(O)(=O)OC12)N1C(SC2=CC=C(Cl)C=C2)=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)

InChI Key

BCGHHRAUZWOTNH-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
N-glycosyl compound
Glycosyl compound
Diarylthioether
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aryl thioether
Thiophenol ether
Aminopyrimidine
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Pyrimidine
Aryl halide
Monosaccharide
Aryl chloride
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Benzenoid
Azole
Heteroaromatic compound
Oxolane
Imidazole
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Dialkyl ether
Ether
Thioether
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.81	ALOGPS
logP	0.96	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	143.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112 m³·mol⁻¹	ChemAxon
Polarizability	44.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	212.083	30932474
DeepCCS	[M+Na]+	187.17	30932474
AllCCS	[M+H]+	203.2	32859911
AllCCS	[M+H-H2O]+	201.2	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Pcpt-2'-O-Me-cAMP	COC1C(OC2COP(O)(=O)OC12)N1C(SC2=CC=C(Cl)C=C2)=NC2=C1N=CN=C2N	4758.8	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP	COC1C(OC2COP(O)(=O)OC12)N1C(SC2=CC=C(Cl)C=C2)=NC2=C1N=CN=C2N	3813.4	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP	COC1C(OC2COP(O)(=O)OC12)N1C(SC2=CC=C(Cl)C=C2)=NC2=C1N=CN=C2N	4034.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Pcpt-2'-O-Me-cAMP,1TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N)N=CN=C21	3998.5	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N)N=CN=C21	3511.2	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N)N=CN=C21	5772.9	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C)N=CN=C21	4077.0	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C)N=CN=C21	3520.0	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C)N=CN=C21	6000.9	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C)N=CN=C21	3993.3	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C)N=CN=C21	3483.1	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C)N=CN=C21	5291.1	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3991.1	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3554.1	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5565.7	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,3TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3936.4	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,3TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3478.1	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,3TMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4879.7	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N)N=CN=C21	4180.4	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N)N=CN=C21	3660.0	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N)N=CN=C21	5885.1	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TBDMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4235.2	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TBDMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3722.4	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,1TBDMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	5979.9	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4268.6	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3811.3	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	5422.4	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TBDMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4300.8	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TBDMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3909.1	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,2TBDMS,isomer #2	COC1C2OP(=O)(O)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5508.5	Standard polar	33892256
8-Pcpt-2'-O-Me-cAMP,3TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4357.9	Semi standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,3TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3962.5	Standard non polar	33892256
8-Pcpt-2'-O-Me-cAMP,3TBDMS,isomer #1	COC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C(SC2=CC=C(Cl)C=C2)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4984.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-pCPT-2'-O-Me-cAMP GC-MS (Non-derivatized) - 70eV, Positive	splash10-0far-3902000000-4bd511819129bf257973	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-pCPT-2'-O-Me-cAMP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-pCPT-2'-O-Me-cAMP 10V, Positive-QTOF	splash10-000i-0010900000-7df71911fc28e5ba0f12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-pCPT-2'-O-Me-cAMP 20V, Positive-QTOF	splash10-000i-0060900000-9aad3d116bc40ed0d6f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-pCPT-2'-O-Me-cAMP 40V, Positive-QTOF	splash10-003r-7659300000-674f43e00dbc5f5dd6cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-pCPT-2'-O-Me-cAMP 10V, Negative-QTOF	splash10-001i-0000900000-024d6e53a4ae1e3c4ed7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-pCPT-2'-O-Me-cAMP 20V, Negative-QTOF	splash10-003u-6601900000-6d05100d0ae10ddb9544	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-pCPT-2'-O-Me-cAMP 40V, Negative-QTOF	splash10-001i-9400100000-3405939dfbf868d68765	2021-10-12	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

95637219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16760264

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-pCPT-2'-O-Me-cAMP (HMDB0247461)

MOL for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

3D MOL for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

3D SDF for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

3D-SDF for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

PDB for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

3D PDB for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

SMILES for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

INCHI for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

Structure for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

3D Structure for HMDB0247461 (8-pCPT-2'-O-Me-cAMP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra