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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:17:18 UTC

Update Date

2021-09-26 23:12:37 UTC

HMDB ID

HMDB0256723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pradefovir

Description

2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2λ⁵-dioxaphosphinan-2-one belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2λ⁵-dioxaphosphinan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pradefovir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pradefovir 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


  Mrv1652309112119172D          

 28 31  0  0  0  0            999 V2000
   -3.9215    3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    3.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068    2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    0.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0256723
     RDKit          3D
Pradefovir
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.0232   -0.5013    2.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -0.3787    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -0.9124   -0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.8140   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -0.1800   -1.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.3695   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    0.2697    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.8985    1.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.3680    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    1.0544   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.3400   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.2442   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.0486   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    1.1469   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.7194    0.4479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7418    1.5760    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.9022    0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.7697   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4243   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -0.2898    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -0.1760    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -0.6226    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.5511    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -0.0191    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    0.4235   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    1.0996   -1.9227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    0.3527   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8797   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -0.7792    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.2928    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.2509   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    1.9151    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    2.3221   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4576   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.4001   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.7037   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.4214   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    2.0446   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.7779    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.9451   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -2.3036   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -1.1017   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.4504    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -1.0519    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835   -0.9092    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6322    0.0555    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    0.7005   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
  7  2  1  0
 28 15  1  0
 10  6  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END


  Mrv1652309112119172D          

 28 31  0  0  0  0            999 V2000
   -3.9215    3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    3.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068    2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    0.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256723

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(O1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)

> <INCHI_KEY>
GWNHAOBXDGOXRR-UHFFFAOYSA-N

> <FORMULA>
C17H19ClN5O4P

> <MOLECULAR_WEIGHT>
423.79

> <EXACT_MASS>
423.0863188

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2857446349336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.8109390649999992

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.58805955425141

> <JCHEM_PKA_STRONGEST_BASIC>
4.132857250966102

> <JCHEM_POLAR_SURFACE_AREA>
114.38

> <JCHEM_REFRACTIVITY>
104.06480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(6-aminopurin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256723
     RDKit          3D
Pradefovir
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.0232   -0.5013    2.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -0.3787    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -0.9124   -0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.8140   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -0.1800   -1.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.3695   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    0.2697    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.8985    1.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.3680    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    1.0544   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.3400   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.2442   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.0486   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    1.1469   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.7194    0.4479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7418    1.5760    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.9022    0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.7697   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4243   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -0.2898    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -0.1760    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -0.6226    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.5511    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -0.0191    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    0.4235   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    1.0996   -1.9227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    0.3527   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8797   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -0.7792    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.2928    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.2509   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    1.9151    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    2.3221   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4576   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.4001   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.7037   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.4214   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    2.0446   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.7779    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.9451   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -2.3036   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -1.1017   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.4504    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -1.0519    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835   -0.9092    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6322    0.0555    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    0.7005   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
  7  2  1  0
 28 15  1  0
 10  6  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.320   6.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.960   7.332   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.654   6.516   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -4.708   4.977   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -3.183   5.192   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.068   4.254   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.374   5.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.734   4.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.787   2.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.147   2.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.453   2.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.399   4.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.040   5.163   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0     -10.201   0.546   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.726   3.192   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   15                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   10                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0256723
HETATM    1  N1  UNL     1       7.023  -0.501   2.144  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.480  -0.379   0.840  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.134  -0.912  -0.206  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.643  -0.814  -1.467  1.00  0.00           C  
HETATM    5  N3  UNL     1       5.486  -0.180  -1.721  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.794   0.370  -0.717  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.292   0.270   0.565  1.00  0.00           C  
HETATM    8  N4  UNL     1       4.408   0.899   1.348  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.401   1.368   0.570  1.00  0.00           C  
HETATM   10  N5  UNL     1       3.613   1.054  -0.717  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.822   1.340  -1.905  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.817   0.244  -2.194  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.910   0.049  -1.186  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.124   1.147  -0.896  1.00  0.00           C  
HETATM   15  P1  UNL     1      -1.001   0.719   0.448  1.00  0.00           P  
HETATM   16  O2  UNL     1      -0.742   1.576   1.667  1.00  0.00           O  
HETATM   17  O3  UNL     1      -0.793  -0.902   0.880  1.00  0.00           O  
HETATM   18  C9  UNL     1      -1.360  -1.770  -0.020  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.757  -1.424  -0.417  1.00  0.00           C  
HETATM   20  C11 UNL     1      -3.267  -0.290   0.428  1.00  0.00           C  
HETATM   21  C12 UNL     1      -4.733  -0.176   0.409  1.00  0.00           C  
HETATM   22  C13 UNL     1      -5.439  -0.623   1.498  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.830  -0.551   1.560  1.00  0.00           C  
HETATM   24  C15 UNL     1      -7.542  -0.019   0.506  1.00  0.00           C  
HETATM   25  C16 UNL     1      -6.809   0.423  -0.579  1.00  0.00           C  
HETATM   26 CL1  UNL     1      -7.684   1.100  -1.923  1.00  0.00          CL  
HETATM   27  C17 UNL     1      -5.444   0.353  -0.638  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.640   0.880  -0.021  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.487  -0.779   2.985  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.045  -0.293   2.256  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.185  -1.251  -2.294  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.552   1.915   0.934  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.338   2.322  -1.770  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.546   1.458  -2.735  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.389   0.400  -3.191  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.421  -0.704  -2.267  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.533   1.421  -1.775  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.710   2.045  -0.576  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.400  -2.778   0.485  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.715  -1.945  -0.924  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.455  -2.304  -0.392  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.740  -1.102  -1.497  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.898  -0.450   1.462  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.955  -1.052   2.362  1.00  0.00           H  
HETATM   45  H17 UNL     1      -7.383  -0.909   2.431  1.00  0.00           H  
HETATM   46  H18 UNL     1      -8.632   0.056   0.513  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.863   0.701  -1.491  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   16   17   28
CONECT   17   18
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   28   43
CONECT   21   22   22   27
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   25   46
CONECT   25   26   27   27
CONECT   27   47
END

HMDB0256723
     RDKit          3D
Pradefovir
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.0232   -0.5013    2.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -0.3787    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -0.9124   -0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.8140   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -0.1800   -1.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.3695   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    0.2697    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.8985    1.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.3680    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    1.0544   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.3400   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.2442   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.0486   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    1.1469   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.7194    0.4479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7418    1.5760    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.9022    0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.7697   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4243   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -0.2898    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -0.1760    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -0.6226    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.5511    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -0.0191    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    0.4235   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    1.0996   -1.9227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    0.3527   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.8797   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -0.7792    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.2928    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.2509   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    1.9151    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    2.3221   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4576   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.4001   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.7037   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.4214   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    2.0446   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.7779    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.9451   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -2.3036   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -1.1017   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.4504    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -1.0519    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835   -0.9092    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6322    0.0555    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    0.7005   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
  7  2  1  0
 28 15  1  0
 10  6  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₉ClN₅O₄P

Average Molecular Weight

423.79

Monoisotopic Molecular Weight

423.0863188

IUPAC Name

2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one

Traditional Name

2-{[2-(6-aminopurin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(O1)C1=CC(Cl)=CC=C1

InChI Identifier

InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)

InChI Key

GWNHAOBXDGOXRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Dialkyl alkylphosphonate
Halobenzene
Chlorobenzene
Phosphonic acid diester
N-substituted imidazole
Aryl chloride
Phosphonic acid ester
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyrimidine
Imidazole
Heteroaromatic compound
Organophosphonic acid derivative
Azole
Oxacycle
Azacycle
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.7	ALOGPS
logP	1.81	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	114.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.06 m³·mol⁻¹	ChemAxon
Polarizability	40.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.703	30932474
DeepCCS	[M-H]-	185.345	30932474
DeepCCS	[M-2H]-	219.546	30932474
DeepCCS	[M+Na]+	194.848	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pradefovir	NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(O1)C1=CC(Cl)=CC=C1	4268.8	Standard polar	33892256
Pradefovir	NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(O1)C1=CC(Cl)=CC=C1	3311.6	Standard non polar	33892256
Pradefovir	NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(O1)C1=CC(Cl)=CC=C1	3732.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pradefovir,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1	3680.1	Semi standard non polar	33892256
Pradefovir,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1	3277.3	Standard non polar	33892256
Pradefovir,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1	5231.3	Standard polar	33892256
Pradefovir,2TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1)[Si](C)(C)C	3594.7	Semi standard non polar	33892256
Pradefovir,2TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1)[Si](C)(C)C	3434.3	Standard non polar	33892256
Pradefovir,2TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1)[Si](C)(C)C	4777.9	Standard polar	33892256
Pradefovir,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1	3829.9	Semi standard non polar	33892256
Pradefovir,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1	3512.3	Standard non polar	33892256
Pradefovir,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1	5245.5	Standard polar	33892256
Pradefovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1)[Si](C)(C)C(C)(C)C	3956.2	Semi standard non polar	33892256
Pradefovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1)[Si](C)(C)C(C)(C)C	3824.5	Standard non polar	33892256
Pradefovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCOCP1(=O)OCCC(C2=CC=CC(Cl)=C2)O1)[Si](C)(C)C(C)(C)C	4751.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pradefovir GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vk-1920000000-707b34189035850ca224	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pradefovir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

8495581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10320117

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 Pradefovir (HMDB0256723)

MOL for HMDB0256723 (Pradefovir)

3D MOL for HMDB0256723 (Pradefovir)

3D SDF for HMDB0256723 (Pradefovir)

3D-SDF for HMDB0256723 (Pradefovir)

PDB for HMDB0256723 (Pradefovir)

3D PDB for HMDB0256723 (Pradefovir)

SMILES for HMDB0256723 (Pradefovir)

INCHI for HMDB0256723 (Pradefovir)

Structure for HMDB0256723 (Pradefovir)

3D Structure for HMDB0256723 (Pradefovir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra