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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:07:27 UTC

Update Date

2021-09-26 22:54:56 UTC

HMDB ID

HMDB0246085

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-(1-Butylphosphoryl)adenosine

Description

3'-(1-Butylphosphoryl)adenosine belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review a small amount of articles have been published on 3'-(1-Butylphosphoryl)adenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-(1-butylphosphoryl)adenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-(1-Butylphosphoryl)adenosine 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

  Mrv1652309112101072D          

 27 29  0  0  0  0            999 V2000
   -2.8404    6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    3.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   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
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0246085
     RDKit          3D
3'-(1-Butylphosphoryl)adenosine
 49 51  0  0  0  0  0  0  0  0999 V2000
    7.1734    2.5847    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    1.2731    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    1.2100    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.0445   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.0179    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.4007   -0.3637 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3355   -1.9979   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -2.4710    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.9358   -1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.4767   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -2.1532   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -3.5918   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -4.2590   -1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -1.5129   -1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.8028   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.3469   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.4439   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    2.3070   -0.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    1.7469   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    2.2208    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    3.4791    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    1.4513    1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    0.2586    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -0.2089    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.5224    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.3097    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.0383    1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    3.2714    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    2.4058    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    3.1152    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    1.2144   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.4722    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    2.0800    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.1687    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.9543    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.1446   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -2.1760    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -2.1301    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -2.1914   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -4.1336   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -3.6184    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -4.4132   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.4132    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    1.6773   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    4.1675    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    3.7656   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -0.4091    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.5777   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    0.0445    1.9548 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
 11 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
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 26 10  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
M  END

  Mrv1652309112101072D          

 27 29  0  0  0  0            999 V2000
   -2.8404    6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    3.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   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
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246085

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOP(O)(=O)OC1C(CO)OC(C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N5O7P/c1-2-3-4-24-27(22,23)26-11-8(5-20)25-14(10(11)21)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,22,23)(H2,15,16,17)

> <INCHI_KEY>
RVVKQBUWQFREIE-UHFFFAOYSA-N

> <FORMULA>
C14H22N5O7P

> <MOLECULAR_WEIGHT>
403.332

> <EXACT_MASS>
403.125685066

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21040892902067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(butoxy)phosphinic acid

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-2.5665378948824276

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.584253289061625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.854231388196351

> <JCHEM_PKA_STRONGEST_BASIC>
3.925014800943173

> <JCHEM_POLAR_SURFACE_AREA>
175.07

> <JCHEM_REFRACTIVITY>
92.42439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(butoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246085
     RDKit          3D
3'-(1-Butylphosphoryl)adenosine
 49 51  0  0  0  0  0  0  0  0999 V2000
    7.1734    2.5847    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    1.2731    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    1.2100    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.0445   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.0179    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.4007   -0.3637 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3355   -1.9979   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -2.4710    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.9358   -1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.4767   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -2.1532   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -3.5918   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -4.2590   -1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -1.5129   -1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.8028   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.3469   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.4439   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    2.3070   -0.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    1.7469   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    2.2208    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    3.4791    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    1.4513    1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    0.2586    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -0.2089    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.5224    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.3097    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.0383    1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    3.2714    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    2.4058    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    3.1152    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    1.2144   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.4722    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    2.0800    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.1687    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.9543    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.1446   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -2.1760    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -2.1301    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -2.1914   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -4.1336   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -3.6184    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -4.4132   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.4132    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    1.6773   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    4.1675    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    3.7656   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -0.4091    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.5777   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    0.0445    1.9548 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
 11 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
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 26 10  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  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      -5.302  12.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.463  10.734   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.217   9.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.132   7.392   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -3.293   5.860   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -4.825   6.021   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.762   5.699   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.238   5.684   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   11   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0246085
HETATM    1  C1  UNL     1       7.173   2.585   0.788  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.671   1.273   0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.185   1.210   0.470  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.559  -0.045  -0.087  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.204  -0.018   0.232  1.00  0.00           O  
HETATM    6  P1  UNL     1       2.434  -1.401  -0.364  1.00  0.00           P  
HETATM    7  O2  UNL     1       3.336  -1.998  -1.420  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.239  -2.471   0.922  1.00  0.00           O  
HETATM    9  O4  UNL     1       0.969  -0.936  -1.039  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.125  -1.477  -0.401  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.098  -2.153  -1.328  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.288  -3.592  -0.864  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.218  -4.259  -1.652  1.00  0.00           O  
HETATM   14  O6  UNL     1      -2.301  -1.513  -1.240  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.347  -0.803  -0.056  1.00  0.00           C  
HETATM   16  N1  UNL     1      -3.221   0.347  -0.197  1.00  0.00           N  
HETATM   17  C9  UNL     1      -2.996   1.444  -0.934  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.027   2.307  -0.827  1.00  0.00           N  
HETATM   19  C10 UNL     1      -4.920   1.747  -0.007  1.00  0.00           C  
HETATM   20  C11 UNL     1      -6.150   2.221   0.430  1.00  0.00           C  
HETATM   21  N3  UNL     1      -6.647   3.479   0.015  1.00  0.00           N  
HETATM   22  N4  UNL     1      -6.864   1.451   1.264  1.00  0.00           N  
HETATM   23  C12 UNL     1      -6.367   0.259   1.643  1.00  0.00           C  
HETATM   24  N5  UNL     1      -5.176  -0.209   1.225  1.00  0.00           N  
HETATM   25  C13 UNL     1      -4.422   0.522   0.389  1.00  0.00           C  
HETATM   26  C14 UNL     1      -0.949  -0.310   0.141  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.630  -0.038   1.461  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.330   3.271   1.013  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.702   2.406   1.745  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.830   3.115   0.055  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.903   1.214  -0.895  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.218   0.472   0.693  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.653   2.080   0.050  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.093   1.169   1.575  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.026  -0.954   0.365  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.725  -0.145  -1.182  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.660  -2.176   1.754  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.130  -2.130   0.454  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.771  -2.191  -2.372  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.316  -4.134  -0.813  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.694  -3.618   0.184  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.805  -4.413  -2.544  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.714  -1.413   0.793  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.132   1.677  -1.555  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.059   4.167   0.696  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.623   3.766  -0.980  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.914  -0.409   2.326  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.776   0.578  -0.499  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.490   0.045   1.955  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   37
CONECT    9   10
CONECT   10   11   26   38
CONECT   11   12   14   39
CONECT   12   13   40   41
CONECT   13   42
CONECT   14   15
CONECT   15   16   26   43
CONECT   16   17   25
CONECT   17   18   18   44
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   22
CONECT   21   45   46
CONECT   22   23   23
CONECT   23   24   47
CONECT   24   25   25
CONECT   26   27   48
CONECT   27   49
END

HMDB0246085
     RDKit          3D
3'-(1-Butylphosphoryl)adenosine
 49 51  0  0  0  0  0  0  0  0999 V2000
    7.1734    2.5847    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    1.2731    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    1.2100    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.0445   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.0179    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.4007   -0.3637 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3355   -1.9979   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -2.4710    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.9358   -1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.4767   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -2.1532   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -3.5918   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -4.2590   -1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -1.5129   -1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.8028   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.3469   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.4439   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    2.3070   -0.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    1.7469   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    2.2208    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    3.4791    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    1.4513    1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    0.2586    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -0.2089    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.5224    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.3097    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.0383    1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    3.2714    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    2.4058    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    3.1152    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    1.2144   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.4722    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    2.0800    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.1687    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.9543    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.1446   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -2.1760    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -2.1301    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -2.1914   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -4.1336   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -3.6184    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -4.4132   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.4132    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    1.6773   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    4.1675    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    3.7656   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -0.4091    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.5777   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    0.0445    1.9548 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
 11 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
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 26 10  1  0
 25 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂N₅O₇P

Average Molecular Weight

403.332

Monoisotopic Molecular Weight

403.125685066

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(butoxy)phosphinic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(butoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCOP(O)(=O)OC1C(CO)OC(C1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C14H22N5O7P/c1-2-3-4-24-27(22,23)26-11-8(5-20)25-14(10(11)21)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,22,23)(H2,15,16,17)

InChI Key

RVVKQBUWQFREIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Ribonucleoside 3'-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Dialkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Alkyl phosphate
Imidazole
Azole
Oxolane
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Amine
Primary amine
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	-2.2	ALOGPS
logP	-2.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.42 m³·mol⁻¹	ChemAxon
Polarizability	38.21 Å³	ChemAxon
Number of Rings	3	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]+	187.117	30932474
DeepCCS	[M-H]-	184.499	30932474
DeepCCS	[M-2H]-	219.329	30932474
DeepCCS	[M+Na]+	195.62	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-(1-Butylphosphoryl)adenosine	CCCCOP(O)(=O)OC1C(CO)OC(C1O)N1C=NC2=C1N=CN=C2N	3783.6	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine	CCCCOP(O)(=O)OC1C(CO)OC(C1O)N1C=NC2=C1N=CN=C2N	2732.0	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine	CCCCOP(O)(=O)OC1C(CO)OC(C1O)N1C=NC2=C1N=CN=C2N	3395.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3235.4	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3160.1	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	4898.9	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3306.2	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3191.4	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4947.0	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3311.9	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3313.4	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4792.6	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #4	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3313.0	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #4	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3358.7	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #4	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4835.9	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #5	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3306.0	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #5	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3269.7	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #5	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	4728.3	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #6	CCCCOP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3319.8	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #6	CCCCOP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3324.7	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #6	CCCCOP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4772.2	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #7	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3326.3	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #7	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3422.7	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TMS,isomer #7	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4595.8	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3285.1	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3219.5	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	4434.4	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3279.9	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3279.5	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4394.0	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3294.3	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3372.0	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4285.7	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #4	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3285.5	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #4	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3332.4	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TMS,isomer #4	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	4221.4	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,5TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3299.8	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,5TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3259.5	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,5TMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C)O[Si](C)(C)C	3947.8	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3812.3	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3704.2	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4975.7	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3844.2	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3800.1	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4969.7	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3846.0	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3859.3	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4867.1	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #4	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3865.3	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #4	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3955.9	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #4	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4810.2	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #5	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3840.4	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #5	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3797.0	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #5	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4807.6	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #6	CCCCOP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3873.8	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #6	CCCCOP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3903.5	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #6	CCCCOP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4752.3	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #7	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3860.7	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #7	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3942.3	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,3TBDMS,isomer #7	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4639.9	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3966.9	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3920.5	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #1	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4607.1	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3972.3	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4030.8	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #2	CCCCOP(=O)(O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4481.6	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3970.0	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4052.8	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #3	CCCCOP(=O)(OC1C(CO[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4412.3	Standard polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #4	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3955.3	Semi standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #4	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4016.4	Standard non polar	33892256
3'-(1-Butylphosphoryl)adenosine,4TBDMS,isomer #4	CCCCOP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4361.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-5943000000-c9439e811c53c62f9eab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1-Butylphosphoryl)adenosine GC-MS (TBDMS_2_7) - 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 - 3'-(1-Butylphosphoryl)adenosine 10V, Positive-QTOF	splash10-0udi-0102900000-ac813b59ea4feb9913a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1-Butylphosphoryl)adenosine 20V, Positive-QTOF	splash10-000i-2900000000-819e657798e46eead3a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1-Butylphosphoryl)adenosine 40V, Positive-QTOF	splash10-0a4r-9700000000-5218321296e727d70706	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1-Butylphosphoryl)adenosine 10V, Negative-QTOF	splash10-0udi-0000900000-29f53d9bc13f4fd0997f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1-Butylphosphoryl)adenosine 20V, Negative-QTOF	splash10-0ue9-2415900000-dda496bf2bad3c75c224	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1-Butylphosphoryl)adenosine 40V, Negative-QTOF	splash10-0059-9710000000-7c251cf1ef94d82fc7ef	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018618

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13672004

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 3'-(1-Butylphosphoryl)adenosine (HMDB0246085)

MOL for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

3D MOL for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

3D SDF for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

3D-SDF for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

PDB for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

3D PDB for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

SMILES for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

INCHI for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

Structure for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

3D Structure for HMDB0246085 (3'-(1-Butylphosphoryl)adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra