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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:56:24 UTC

Update Date

2021-09-26 23:10:01 UTC

HMDB ID

HMDB0255318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Description

(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)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 (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,5r)-2-[6-(cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 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


  Mrv1652309112116562D          

 26 29  0  0  0  0            999 V2000
   -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
   -0.6955    3.4867    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
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -3.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.4249    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 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
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0255318
     RDKit          3D
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)o...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.0926   -2.4653    3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.8179    2.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.2787    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -1.3168    0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.7188   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.5039   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -0.9326   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.7211   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -1.2711    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.1146    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.0988    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.7410   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.1333   -2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.5511   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.3282   -2.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.3037   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.6559   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151   -0.4205   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    0.0591   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.5354   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    1.2831   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213    1.7412   -2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4735   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    2.6648   -0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.6621    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.4472    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -1.9851    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.5158    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -3.5150    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.7659    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.4240    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2083   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -2.0472    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -1.7079   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    0.1351    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.2781    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.1621    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    2.0324    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.3690   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.8333   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.0585   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.3481   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -0.2428   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    0.5518   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    2.1321   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    1.0002   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.7059    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    3.3728    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.1895    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.2979    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 17  3  1  0
 25 18  1  0
 16  5  1  0
 12  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv1652309112116562D          

 26 29  0  0  0  0            999 V2000
   -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
   -0.6955    3.4867    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
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -3.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.4249    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 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
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255318

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N6O4/c1-17-16-21-10-13(20-8-4-2-3-5-8)18-7-19-14(10)22(16)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H,17,21)(H,18,19,20)

> <INCHI_KEY>
ARVGZMRDUMAGBG-UHFFFAOYSA-N

> <FORMULA>
C16H24N6O4

> <MOLECULAR_WEIGHT>
364.406

> <EXACT_MASS>
364.185903277

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0771309041201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.27752979133333266

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890186992628113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45218062107763

> <JCHEM_PKA_STRONGEST_BASIC>
3.276499315738465

> <JCHEM_POLAR_SURFACE_AREA>
137.58

> <JCHEM_REFRACTIVITY>
94.76929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255318
     RDKit          3D
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)o...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.0926   -2.4653    3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.8179    2.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.2787    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -1.3168    0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.7188   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.5039   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -0.9326   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.7211   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -1.2711    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.1146    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.0988    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.7410   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.1333   -2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.5511   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.3282   -2.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.3037   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.6559   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151   -0.4205   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    0.0591   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.5354   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    1.2831   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213    1.7412   -2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4735   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    2.6648   -0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.6621    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.4472    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -1.9851    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.5158    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -3.5150    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.7659    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.4240    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2083   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -2.0472    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -1.7079   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    0.1351    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.2781    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.1621    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    2.0324    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.3690   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.8333   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.0585   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.3481   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -0.2428   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    0.5518   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    2.1321   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    1.0002   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.7059    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    3.3728    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.1895    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.2979    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 17  3  1  0
 25 18  1  0
 16  5  1  0
 12  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+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      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.298   6.509   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.036  -6.684   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.471  -7.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.241  -5.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.210  -4.526   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    5   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0255318
HETATM    1  C1  UNL     1      -1.093  -2.465   3.239  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.772  -1.818   2.135  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.027  -1.279   1.031  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.311  -1.317   0.915  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.692  -0.719  -0.247  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.928  -0.504  -0.818  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.125  -0.933  -0.192  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.432  -0.721  -0.767  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.521  -1.271   0.100  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.149  -0.115   0.831  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.275   1.099   0.498  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.785   0.741  -0.886  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.950   0.133  -2.002  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.829   0.551  -2.619  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.374   0.328  -2.038  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.482  -0.304  -0.852  1.00  0.00           C  
HETATM   17  N6  UNL     1      -1.508  -0.656  -0.055  1.00  0.00           N  
HETATM   18  C12 UNL     1      -2.915  -0.421  -0.294  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.175   0.059  -1.555  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.478   0.535  -1.431  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.916   1.283  -2.674  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.221   1.741  -2.509  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.341   1.473  -0.240  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.722   2.665  -0.603  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.416   0.662   0.658  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.370   1.447   1.118  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.103  -1.985   3.446  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.728  -2.516   4.126  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.846  -3.515   2.922  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.804  -1.766   2.183  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.070  -1.424   0.727  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.420  -1.208  -1.785  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.130  -2.047   0.807  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.303  -1.708  -0.577  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.161   0.135   0.448  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.164  -0.278   1.934  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.476   1.162   1.243  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.872   2.032   0.511  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.954   1.369  -1.225  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.647   0.833  -1.577  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.931   1.058  -3.574  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.519  -1.348  -0.160  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.207  -0.243  -1.158  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.889   0.552  -3.507  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.276   2.132  -2.908  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.894   1.000  -2.580  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.293   1.706   0.236  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.024   3.373   0.041  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.006   0.190   1.456  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.722   2.298   1.472  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30
CONECT    3    4    4   17
CONECT    4    5
CONECT    5    6    6   16
CONECT    6    7   13
CONECT    7    8   31
CONECT    8    9   12   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   39   40
CONECT   13   14   14
CONECT   14   15   41
CONECT   15   16   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   25   42
CONECT   19   20
CONECT   20   21   23   43
CONECT   21   22   44   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
END

HMDB0255318
     RDKit          3D
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)o...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.0926   -2.4653    3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.8179    2.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.2787    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -1.3168    0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.7188   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.5039   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -0.9326   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.7211   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -1.2711    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.1146    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.0988    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.7410   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.1333   -2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.5511   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.3282   -2.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.3037   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.6559   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151   -0.4205   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    0.0591   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.5354   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    1.2831   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213    1.7412   -2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4735   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    2.6648   -0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.6621    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.4472    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -1.9851    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.5158    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -3.5150    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.7659    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.4240    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2083   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -2.0472    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -1.7079   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    0.1351    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.2781    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.1621    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    2.0324    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.3690   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.8333   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.0585   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.3481   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -0.2428   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    0.5518   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    2.1321   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    1.0002   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.7059    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    3.3728    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.1895    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.2979    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 17  3  1  0
 25 18  1  0
 16  5  1  0
 12  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄N₆O₄

Average Molecular Weight

364.406

Monoisotopic Molecular Weight

364.185903277

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C16H24N6O4/c1-17-16-21-10-13(20-8-4-2-3-5-8)18-7-19-14(10)22(16)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H,17,21)(H,18,19,20)

InChI Key

ARVGZMRDUMAGBG-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	0.6	ALOGPS
logP	-0.28	ChemAxon
logS	-2.1	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	5	ChemAxon
Refractivity	94.77 m³·mol⁻¹	ChemAxon
Polarizability	38.08 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.527	30932474
DeepCCS	[M-H]-	176.169	30932474
DeepCCS	[M-2H]-	209.897	30932474
DeepCCS	[M+Na]+	185.125	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol	CNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O	4102.8	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol	CNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O	2876.8	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol	CNC1=NC2=C(N=CN=C2NC2CCCC2)N1C1OC(CO)C(O)C1O	3368.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #1	CN(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	3149.8	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #1	CN(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	3254.9	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #1	CN(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	4335.8	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #2	CNC1=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	3182.8	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #2	CNC1=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	3138.1	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #2	CNC1=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	4167.9	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #3	CN(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	3211.2	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #3	CN(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	3281.1	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #3	CN(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	4238.7	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #4	CN(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	3208.1	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #4	CN(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	3294.1	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #4	CN(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	4264.4	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #5	CN(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	3218.4	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #5	CN(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	3249.3	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TMS,isomer #5	CN(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	4154.9	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,5TMS,isomer #1	CN(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	3207.5	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,5TMS,isomer #1	CN(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	3217.4	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,5TMS,isomer #1	CN(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	3867.9	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #1	CN(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	3831.5	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #1	CN(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	4086.8	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #1	CN(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	4484.5	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #2	CNC1=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	3832.4	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #2	CNC1=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	3922.6	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #2	CNC1=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	4349.6	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #3	CN(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	3895.1	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #3	CN(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	4085.8	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #3	CN(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	4376.7	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #4	CN(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	3886.8	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #4	CN(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	4102.9	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #4	CN(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	4396.5	Standard polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #5	CN(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	3885.1	Semi standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #5	CN(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	4034.5	Standard non polar	33892256
(2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol,4TBDMS,isomer #5	CN(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	4318.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kna-9136000000-6dd1110e402a3e974c5c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

23131229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44282903

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 (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (HMDB0255318)

MOL for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

3D MOL for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

3D SDF for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

3D-SDF for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

PDB for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

3D PDB for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

SMILES for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

INCHI for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

Structure for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

3D Structure for HMDB0255318 ((2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra