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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:17:28 UTC

Update Date

2021-09-26 23:14:47 UTC

HMDB ID

HMDB0258096

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adenosine, 8-(butylamino)-N-cyclopentyl-

Description

2-[8-(butylimino)-6-(cyclopentylamino)-8,9-dihydro-7H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 2-[8-(butylimino)-6-(cyclopentylamino)-8,9-dihydro-7H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adenosine, 8-(butylamino)-n-cyclopentyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adenosine, 8-(butylamino)-N-cyclopentyl- 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


  Mrv1652309112121172D          

 29 32  0  0  0  0            999 V2000
   -3.9284    0.7310    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    0.0165    0.0000 C   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
   -1.4534   -0.6979    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
   -0.1435   -0.0305    0.0000 N   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
   -1.1831    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
   -0.1435    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
   -1.8505    2.3190    0.0000 O   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
    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
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -3.5809    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

HMDB0258096
     RDKit          3D
Adenosine, 8-(butylamino)-N-cyclopentyl-
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.9762   -4.8984   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -3.9050   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -2.4838   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.2667   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -0.8790   -0.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.4371   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.1992   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.4290   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.6851    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -1.9506   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.2484    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -1.3326   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.6930   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -1.2145    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.9580    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.3449    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.5714    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.8162    0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.8380    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.8197   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.9253    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    3.1348   -0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    4.1052    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    5.4726    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    6.4015    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    3.6372    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    3.7905    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    2.1668    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.4332    1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -4.6905    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -5.0306   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -5.8912   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -3.9975   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -4.1900   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.2841   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -1.8152   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -2.4829   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.9780   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.2395   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -2.7245   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -3.3348   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.5248   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195   -1.8640   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -0.9190   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062    0.4271   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -1.8695    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3481    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -2.9001    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.3129    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.3514    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    1.8121   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    4.1721   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    5.4599    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    5.7591   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    6.8965   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    4.2030    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    3.6692    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.9514    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.8183    1.4400 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
  7  8  1  0
  8  9  2  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
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 20  6  1  0
 28 21  1  0
 19  8  1  0
 15 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END


  Mrv1652309112121172D          

 29 32  0  0  0  0            999 V2000
   -3.9284    0.7310    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    0.0165    0.0000 C   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
   -1.4534   -0.6979    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
   -0.1435   -0.0305    0.0000 N   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
   -1.1831    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
   -0.1435    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
   -1.8505    2.3190    0.0000 O   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
    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
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -3.5809    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258096

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N6O4/c1-2-3-8-20-19-24-13-16(23-11-6-4-5-7-11)21-10-22-17(13)25(19)18-15(28)14(27)12(9-26)29-18/h10-12,14-15,18,26-28H,2-9H2,1H3,(H,20,24)(H,21,22,23)

> <INCHI_KEY>
FZFITDOIQWMJEQ-UHFFFAOYSA-N

> <FORMULA>
C19H30N6O4

> <MOLECULAR_WEIGHT>
406.487

> <EXACT_MASS>
406.23285347

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.390698704115266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[8-(butylamino)-6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.0463692233333346

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890185817975933

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452180443488551

> <JCHEM_PKA_STRONGEST_BASIC>
3.276052843917002

> <JCHEM_POLAR_SURFACE_AREA>
137.58

> <JCHEM_REFRACTIVITY>
108.6429

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[8-(butylamino)-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258096
     RDKit          3D
Adenosine, 8-(butylamino)-N-cyclopentyl-
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.9762   -4.8984   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -3.9050   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -2.4838   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.2667   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -0.8790   -0.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.4371   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.1992   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.4290   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.6851    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -1.9506   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.2484    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -1.3326   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.6930   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -1.2145    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.9580    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.3449    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.5714    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.8162    0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.8380    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.8197   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.9253    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    3.1348   -0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    4.1052    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    5.4726    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    6.4015    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    3.6372    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    3.7905    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    2.1668    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.4332    1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -4.6905    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -5.0306   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -5.8912   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -3.9975   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -4.1900   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.2841   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -1.8152   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -2.4829   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.9780   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.2395   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -2.7245   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -3.3348   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.5248   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195   -1.8640   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -0.9190   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062    0.4271   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -1.8695    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3481    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -2.9001    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.3129    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.3514    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    1.8121   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    4.1721   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    5.4599    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    5.7591   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    6.8965   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    4.2030    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    3.6692    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.9514    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.8183    1.4400 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
  7  8  1  0
  8  9  2  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
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 20  6  1  0
 28 21  1  0
 19  8  1  0
 15 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  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      -7.333   1.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.238   5.684   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.271  -4.526   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.301  -5.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.531  -7.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.025  -6.684   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    8   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0258096
HETATM    1  C1  UNL     1      -3.976  -4.898  -0.864  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.353  -3.905  -1.927  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.087  -2.484  -1.508  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.616  -2.267  -1.200  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.386  -0.879  -0.796  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.060  -0.437  -0.453  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.066  -1.199  -0.460  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.079  -0.429  -0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.423  -0.685   0.077  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.005  -1.951  -0.160  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.397  -2.248   0.005  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.218  -1.333  -0.871  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.276  -0.693  -0.042  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.149  -1.215   1.351  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.851  -1.958   1.405  1.00  0.00           C  
HETATM   16  N4  UNL     1       3.183   0.345   0.477  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.689   1.571   0.715  1.00  0.00           C  
HETATM   18  N5  UNL     1       1.381   1.816   0.556  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.555   0.838   0.158  1.00  0.00           C  
HETATM   20  N6  UNL     1      -0.774   0.820  -0.074  1.00  0.00           N  
HETATM   21  C15 UNL     1      -1.686   1.925   0.060  1.00  0.00           C  
HETATM   22  O1  UNL     1      -1.103   3.135  -0.313  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.973   4.105   0.123  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.317   5.473   0.194  1.00  0.00           C  
HETATM   25  O2  UNL     1      -2.237   6.401   0.637  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.425   3.637   1.484  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.827   3.791   1.517  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.062   2.167   1.494  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.200   1.433   1.856  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.455  -4.690   0.115  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.873  -5.031  -0.772  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.389  -5.891  -1.190  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.439  -3.997  -2.103  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.811  -4.190  -2.850  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.729  -2.284  -0.621  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.431  -1.815  -2.308  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.046  -2.483  -2.108  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.352  -2.978  -0.398  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.186  -0.240  -0.764  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.350  -2.725  -0.482  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.604  -3.335  -0.264  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.550  -0.525  -1.261  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.620  -1.864  -1.766  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.278  -0.919  -0.482  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.206   0.427  -0.060  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.028  -1.870   1.575  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.160  -0.348   2.071  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.969  -2.900   2.007  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.069  -1.313   1.898  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.364   2.351   1.035  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.602   1.812  -0.529  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.800   4.172  -0.612  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.463   5.460   0.913  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.899   5.759  -0.785  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.569   6.897  -0.153  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.944   4.203   2.305  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.164   3.669   0.597  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.229   1.951   2.196  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.007   1.818   1.440  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39
CONECT    6    7    7   20
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   16
CONECT   10   11   40
CONECT   11   12   15   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   48   49
CONECT   16   17   17
CONECT   17   18   50
CONECT   18   19   19
CONECT   19   20
CONECT   20   21
CONECT   21   22   28   51
CONECT   22   23
CONECT   23   24   26   52
CONECT   24   25   53   54
CONECT   25   55
CONECT   26   27   28   56
CONECT   27   57
CONECT   28   29   58
CONECT   29   59
END

HMDB0258096
     RDKit          3D
Adenosine, 8-(butylamino)-N-cyclopentyl-
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.9762   -4.8984   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -3.9050   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -2.4838   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.2667   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -0.8790   -0.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.4371   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.1992   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.4290   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.6851    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -1.9506   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.2484    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -1.3326   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.6930   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -1.2145    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.9580    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.3449    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.5714    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.8162    0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.8380    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.8197   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.9253    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    3.1348   -0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    4.1052    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    5.4726    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    6.4015    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    3.6372    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    3.7905    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    2.1668    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.4332    1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -4.6905    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -5.0306   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -5.8912   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -3.9975   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -4.1900   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.2841   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -1.8152   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -2.4829   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.9780   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.2395   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -2.7245   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -3.3348   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.5248   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195   -1.8640   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -0.9190   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062    0.4271   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -1.8695    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3481    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -2.9001    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.3129    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.3514    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    1.8121   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    4.1721   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    5.4599    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    5.7591   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    6.8965   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    4.2030    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    3.6692    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.9514    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.8183    1.4400 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
  7  8  1  0
  8  9  2  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
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 20  6  1  0
 28 21  1  0
 19  8  1  0
 15 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀N₆O₄

Average Molecular Weight

406.487

Monoisotopic Molecular Weight

406.23285347

IUPAC Name

2-[8-(butylamino)-6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-[8-(butylamino)-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

CCCCNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C19H30N6O4/c1-2-3-8-20-19-24-13-16(23-11-6-4-5-7-11)21-10-22-17(13)25(19)18-15(28)14(27)12(9-26)29-18/h10-12,14-15,18,26-28H,2-9H2,1H3,(H,20,24)(H,21,22,23)

InChI Key

FZFITDOIQWMJEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Pentose monosaccharide
Purine
Imidazopyrimidine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Aminoimidazole
Imidolactam
Pyrimidine
Monosaccharide
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Oxolane
1,2-diol
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	1.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.64 m³·mol⁻¹	ChemAxon
Polarizability	44.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.395	30932474
DeepCCS	[M-H]-	192.037	30932474
DeepCCS	[M-2H]-	226.329	30932474
DeepCCS	[M+Na]+	201.557	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	195.0	32859911
AllCCS	[M+NH4]+	199.3	32859911
AllCCS	[M+Na]+	199.9	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	193.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenosine, 8-(butylamino)-N-cyclopentyl-	CCCCNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O	4165.8	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-	CCCCNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O	3056.4	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-	CCCCNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O	3597.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #1	CCCCN(C1=NC2=C(NC3CCCC3)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3330.5	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #1	CCCCN(C1=NC2=C(NC3CCCC3)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3475.0	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #1	CCCCN(C1=NC2=C(NC3CCCC3)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4614.6	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #2	CCCCNC1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3386.9	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #2	CCCCNC1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3366.4	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #2	CCCCNC1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4406.6	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #3	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3407.6	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #3	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3477.0	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #3	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4486.7	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #4	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3404.3	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #4	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3490.9	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #4	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4513.2	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #5	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3414.9	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #5	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3450.5	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TMS,isomer #5	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4401.1	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,5TMS,isomer #1	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3377.1	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,5TMS,isomer #1	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3418.9	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,5TMS,isomer #1	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4109.9	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #1	CCCCN(C1=NC2=C(NC3CCCC3)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.2	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #1	CCCCN(C1=NC2=C(NC3CCCC3)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4283.0	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #1	CCCCN(C1=NC2=C(NC3CCCC3)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4722.5	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #2	CCCCNC1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4007.4	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #2	CCCCNC1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4119.5	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #2	CCCCNC1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4564.6	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #3	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4022.9	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #3	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4239.1	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #3	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4596.4	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #4	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4014.0	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #4	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4261.0	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #4	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4618.3	Standard polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #5	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4013.1	Semi standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #5	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4200.9	Standard non polar	33892256
Adenosine, 8-(butylamino)-N-cyclopentyl-,4TBDMS,isomer #5	CCCCN(C1=NC2=C(N(C3CCCC3)[Si](C)(C)C(C)(C)C)N=CN=C2N1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4535.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-9217000000-652f6cf94d5c68f78c85	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine, 8-(butylamino)-N-cyclopentyl- GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	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

23131194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44282877

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 Adenosine, 8-(butylamino)-N-cyclopentyl- (HMDB0258096)

MOL for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

3D MOL for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

3D SDF for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

3D-SDF for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

PDB for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

3D PDB for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

SMILES for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

INCHI for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

Structure for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

3D Structure for HMDB0258096 (Adenosine, 8-(butylamino)-N-cyclopentyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra