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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:11:21 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0245083

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Namodenoson

Description

5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboximidic acid 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 5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Namodenoson is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Namodenoson 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


  Mrv1652309112100112D          

 30 33  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 16 28  1  0  0  0  0
  7 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END

HMDB0245083
     RDKit          3D
2-Cl-IB-Meca
 48 51  0  0  0  0  0  0  0  0999 V2000
   -6.2509    4.4167   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.7510   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    3.1368   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202    3.4911    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.7873   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.4047   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.0131   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.5044    0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.6464    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -1.1775    1.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.3861    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.8829    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -2.3233    1.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.8414    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.8671    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -0.5320    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    0.4148    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.0028   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -1.3513   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -1.9251   -2.0299 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -2.2846   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.9398   -0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.5319   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.6462   -3.3319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -1.0490   -1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.9592   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.4733   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.5611   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.7356   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.3726   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896    5.4600   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    3.8750   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927    4.4104    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    4.7828    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    1.9465   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.2690   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.3720    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -2.2669    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.2721    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -3.7149    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.2215    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.4637    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    0.7576   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -3.3482   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7954    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5445   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    1.0367    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    0.4281   -0.8914 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  5  1  0
 26  8  1  0
 26 11  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END


  Mrv1652309112100112D          

 30 33  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 16 28  1  0  0  0  0
  7 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245083

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(Cl)N=C2NCC1=CC(I)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)

> <INCHI_KEY>
IPSYPUKKXMNCNQ-UHFFFAOYSA-N

> <FORMULA>
C18H18ClIN6O4

> <MOLECULAR_WEIGHT>
544.73

> <EXACT_MASS>
544.01228

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52585476139286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.5097161406666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733143372628103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.390080934560014

> <JCHEM_PKA_STRONGEST_BASIC>
1.1310146840192499

> <JCHEM_POLAR_SURFACE_AREA>
134.42

> <JCHEM_REFRACTIVITY>
118.74900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245083
     RDKit          3D
2-Cl-IB-Meca
 48 51  0  0  0  0  0  0  0  0999 V2000
   -6.2509    4.4167   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.7510   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    3.1368   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202    3.4911    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.7873   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.4047   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.0131   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.5044    0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.6464    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -1.1775    1.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.3861    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.8829    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -2.3233    1.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.8414    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.8671    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -0.5320    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    0.4148    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.0028   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -1.3513   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -1.9251   -2.0299 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -2.2846   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.9398   -0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.5319   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.6462   -3.3319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -1.0490   -1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.9592   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.4733   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.5611   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.7356   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.3726   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896    5.4600   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    3.8750   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927    4.4104    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    4.7828    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    1.9465   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.2690   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.3720    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -2.2669    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.2721    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -3.7149    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.2215    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.4637    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    0.7576   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -3.3482   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7954    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5445   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    1.0367    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    0.4281   -0.8914 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  5  1  0
 26  8  1  0
 26 11  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   27  I   UNK     0       6.531  -9.773   0.000  0.00  0.00           I+0
HETATM   28 Cl   UNK     0       5.198   0.237   0.000  0.00  0.00          Cl+0
HETATM   29  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   23                                                            
CONECT   28   16                                                            
CONECT   29    7                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0245083
HETATM    1  C1  UNL     1      -6.251   4.417  -0.680  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.033   3.751  -0.407  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.910   3.137  -0.155  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.920   3.491   0.634  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.556   1.787  -0.817  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.283   1.405  -0.449  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.269   0.013  -0.536  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.199  -0.504   0.287  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.124  -0.646   1.610  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.082  -1.177   1.958  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.809  -1.386   0.846  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.068  -1.883   0.591  1.00  0.00           C  
HETATM   13  N4  UNL     1       2.922  -2.323   1.613  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.237  -2.841   1.426  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.169  -1.867   0.781  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.011  -0.532   1.075  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.821   0.415   0.507  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.824   0.003  -0.388  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.986  -1.351  -0.686  1.00  0.00           C  
HETATM   20  I1  UNL     1       8.518  -1.925  -2.030  1.00  0.00           I  
HETATM   21  C14 UNL     1       6.167  -2.285  -0.109  1.00  0.00           C  
HETATM   22  N5  UNL     1       2.476  -1.940  -0.684  1.00  0.00           N  
HETATM   23  C15 UNL     1       1.703  -1.532  -1.694  1.00  0.00           C  
HETATM   24 CL1  UNL     1       2.353  -1.646  -3.332  1.00  0.00          CL  
HETATM   25  N6  UNL     1       0.477  -1.049  -1.444  1.00  0.00           N  
HETATM   26  C16 UNL     1      -0.006  -0.959  -0.203  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.605  -0.473  -0.118  1.00  0.00           C  
HETATM   28  O3  UNL     1      -3.988  -1.561  -0.872  1.00  0.00           O  
HETATM   29  C18 UNL     1      -4.494   0.736  -0.354  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.451   0.373  -1.298  1.00  0.00           O  
HETATM   31  H1  UNL     1      -6.190   5.460  -1.047  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.851   3.875  -1.494  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.893   4.410   0.250  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.698   4.783   0.429  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.559   1.946  -1.904  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.125  -0.269  -1.611  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.905  -0.372   2.316  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.551  -2.267   2.611  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.677  -3.272   2.345  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.204  -3.715   0.707  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.243  -0.222   1.760  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.694   1.464   0.738  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.451   0.758  -0.830  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.255  -3.348  -0.312  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.646  -0.795   0.944  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.449  -1.545  -1.706  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.938   1.037   0.604  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.357   0.428  -0.891  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34
CONECT    3    4    4    5
CONECT    5    6   29   35
CONECT    6    7
CONECT    7    8   27   36
CONECT    8    9   26
CONECT    9   10   10   37
CONECT   10   11
CONECT   11   12   12   26
CONECT   12   13   22
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   16   21
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   21   21
CONECT   21   44
CONECT   22   23   23
CONECT   23   24   25
CONECT   25   26   26
CONECT   27   28   29   45
CONECT   28   46
CONECT   29   30   47
CONECT   30   48
END

HMDB0245083
     RDKit          3D
2-Cl-IB-Meca
 48 51  0  0  0  0  0  0  0  0999 V2000
   -6.2509    4.4167   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.7510   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    3.1368   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202    3.4911    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.7873   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.4047   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.0131   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.5044    0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.6464    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -1.1775    1.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.3861    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.8829    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -2.3233    1.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.8414    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.8671    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -0.5320    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    0.4148    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.0028   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -1.3513   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -1.9251   -2.0299 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -2.2846   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.9398   -0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.5319   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.6462   -3.3319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -1.0490   -1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.9592   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.4733   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.5611   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.7356   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.3726   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896    5.4600   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    3.8750   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927    4.4104    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    4.7828    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    1.9465   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.2690   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.3720    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -2.2669    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.2721    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -3.7149    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.2215    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.4637    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    0.7576   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -3.3482   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7954    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5445   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    1.0367    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    0.4281   -0.8914 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  5  1  0
 26  8  1  0
 26 11  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-Chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboximidate	Generator

Chemical Formula

C₁₈H₁₈ClIN₆O₄

Average Molecular Weight

544.73

Monoisotopic Molecular Weight

544.01228

IUPAC Name

5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Traditional Name

5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(Cl)N=C2NCC1=CC(I)=CC=C1

InChI Identifier

InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)

InChI Key

IPSYPUKKXMNCNQ-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
Imidazopyrimidine
Purine
Benzylamine
Aminopyrimidine
Halobenzene
Halopyrimidine
2-halopyrimidine
Iodobenzene
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Imidolactam
Benzenoid
N-substituted imidazole
Pyrimidine
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Carboxamide group
Amino acid or derivatives
Secondary amine
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Amine
Organohalogen compound
Alcohol
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organoiodide
Organochloride
Organic oxygen compound
Organopnictogen 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	2.23	ALOGPS
logP	1.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	1.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.75 m³·mol⁻¹	ChemAxon
Polarizability	47.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.596	30932474
DeepCCS	[M-H]-	193.238	30932474
DeepCCS	[M-2H]-	227.379	30932474
DeepCCS	[M+Na]+	202.576	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	205.8	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Cl-IB-Meca	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(Cl)N=C2NCC1=CC(I)=CC=C1	4688.8	Standard polar	33892256
2-Cl-IB-Meca	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(Cl)N=C2NCC1=CC(I)=CC=C1	3414.6	Standard non polar	33892256
2-Cl-IB-Meca	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(Cl)N=C2NCC1=CC(I)=CC=C1	4287.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Cl-IB-Meca,3TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=CC(I)=C4)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3836.5	Semi standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=CC(I)=C4)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3619.2	Standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=CC(I)=C4)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4591.1	Standard polar	33892256
2-Cl-IB-Meca,3TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3733.0	Semi standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3566.6	Standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4400.2	Standard polar	33892256
2-Cl-IB-Meca,3TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3732.2	Semi standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3676.3	Standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4550.3	Standard polar	33892256
2-Cl-IB-Meca,3TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3738.9	Semi standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3677.0	Standard non polar	33892256
2-Cl-IB-Meca,3TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4552.0	Standard polar	33892256
2-Cl-IB-Meca,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3741.9	Semi standard non polar	33892256
2-Cl-IB-Meca,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3617.0	Standard non polar	33892256
2-Cl-IB-Meca,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4156.3	Standard polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=CC(I)=C4)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4374.0	Semi standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=CC(I)=C4)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4157.5	Standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=CC(I)=C4)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4759.4	Standard polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4231.3	Semi standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4126.5	Standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4552.0	Standard polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4273.0	Semi standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4220.1	Standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4682.0	Standard polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4282.2	Semi standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.3	Standard non polar	33892256
2-Cl-IB-Meca,3TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4684.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Namodenoson GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Namodenoson 10V, Positive-QTOF	splash10-000b-0002190000-d1cda6a3ebd3fc50cc82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Namodenoson 20V, Positive-QTOF	splash10-000i-0029030000-ed41f54ed66ac1040316	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Namodenoson 40V, Positive-QTOF	splash10-0a4r-3297210000-df47091717678983c917	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Namodenoson 10V, Negative-QTOF	splash10-01ox-0002190000-cbb0e02a995ed961821d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Namodenoson 20V, Negative-QTOF	splash10-00lr-2106910000-0c22cfd7b4ed673535ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Namodenoson 40V, Negative-QTOF	splash10-017m-7917100000-f90bd3002e0198a56b4a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

348846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

393593

PDB ID

Not Available

ChEBI ID

110191

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 Namodenoson (HMDB0245083)

MOL for HMDB0245083 (Namodenoson)

3D MOL for HMDB0245083 (Namodenoson)

3D SDF for HMDB0245083 (Namodenoson)

3D-SDF for HMDB0245083 (Namodenoson)

PDB for HMDB0245083 (Namodenoson)

3D PDB for HMDB0245083 (Namodenoson)

SMILES for HMDB0245083 (Namodenoson)

INCHI for HMDB0245083 (Namodenoson)

Structure for HMDB0245083 (Namodenoson)

3D Structure for HMDB0245083 (Namodenoson)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra