Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:43:06 UTC

Update Date

2021-09-26 23:18:33 UTC

HMDB ID

HMDB0260436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate

Description

propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)[(pyrimidin-4-yl)formamido]phosphoryl]amino}-2-methylpropanoate 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 propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)[(pyrimidin-4-yl)formamido]phosphoryl]amino}-2-methylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopropyl 2-[[[(1r)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate 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


  Mrv1652309122102432D          

 36 38  0  0  0  0            999 V2000
   -5.7080    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    4.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 N   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
   -3.3069    2.4115    0.0000 O   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
   -1.7575    0.3126    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
   -1.7376    2.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    4.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    5.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    4.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    3.4312    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  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
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END

HMDB0260436
     RDKit          3D
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -5.8266   -2.3615   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -2.6074   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -4.0985   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -2.1549   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.1794    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.6401    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.7771    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.0338    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.2898   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.2602    1.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.0746    1.7958 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2789    0.9154    3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.7233    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5737    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8481    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.8659   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.2297    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -1.5340    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -2.7327   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -2.6082   -0.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.3159   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -0.6633   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090   -1.3630   -2.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    0.6698   -1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    1.3226   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.6591    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -0.6617   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.8216    1.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    3.2292    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    2.3501    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    4.6147    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    5.6644    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    6.9655    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    7.1969    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    6.1736    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    4.9294    0.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -2.4661   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -1.4150   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -3.1697   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -2.0477   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -4.6354   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -4.5310   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -4.3354    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.9006    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -2.3767    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -2.8549    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.6172   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.7711   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.8122   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.0443    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.9563   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.4547    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.1124   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -1.4789   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.8406   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.0225   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -2.0644    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.3486    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -3.6914   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736   -1.3465   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -1.9324   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    2.3982   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.5181    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    5.4616    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    7.7645    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856    6.3804   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 18  1  0
 36 31  1  0
 27 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 28 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
M  END


  Mrv1652309122102432D          

 36 38  0  0  0  0            999 V2000
   -5.7080    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    4.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 N   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
   -3.3069    2.4115    0.0000 O   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
   -1.7575    0.3126    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
   -1.7376    2.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    4.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    5.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    4.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    3.4312    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  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
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260436

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)NC(=O)C1=NC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N9O5P/c1-13(2)35-20(32)21(4,5)29-36(33,28-19(31)15-6-7-23-9-24-15)12-34-14(3)8-30-11-27-16-17(22)25-10-26-18(16)30/h6-7,9-11,13-14H,8,12H2,1-5H3,(H2,22,25,26)(H2,28,29,31,33)

> <INCHI_KEY>
VYXXMAGSIYIYGD-UHFFFAOYSA-N

> <FORMULA>
C21H30N9O5P

> <MOLECULAR_WEIGHT>
519.503

> <EXACT_MASS>
519.2107521

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.66574476291002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)[(pyrimidin-4-yl)formamido]phosphoryl]amino}-2-methylpropanoate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.27296044666666847

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.213288316294566

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.083671539279855

> <JCHEM_PKA_STRONGEST_BASIC>
4.130706577132052

> <JCHEM_POLAR_SURFACE_AREA>
189.13

> <JCHEM_REFRACTIVITY>
131.25949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-[({[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(pyrimidin-4-ylformamido)phosphoryl)amino]-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260436
     RDKit          3D
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -5.8266   -2.3615   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -2.6074   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -4.0985   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -2.1549   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.1794    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.6401    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.7771    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.0338    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.2898   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.2602    1.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.0746    1.7958 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2789    0.9154    3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.7233    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5737    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8481    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.8659   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.2297    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -1.5340    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -2.7327   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -2.6082   -0.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.3159   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -0.6633   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090   -1.3630   -2.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    0.6698   -1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    1.3226   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.6591    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -0.6617   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.8216    1.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    3.2292    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    2.3501    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    4.6147    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    5.6644    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    6.9655    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    7.1969    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    6.1736    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    4.9294    0.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -2.4661   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -1.4150   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -3.1697   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -2.0477   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -4.6354   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -4.5310   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -4.3354    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.9006    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -2.3767    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -2.8549    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.6172   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.7711   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.8122   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.0443    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.9563   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.4547    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.1124   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -1.4789   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.8406   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.0225   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -2.0644    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.3486    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -3.6914   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736   -1.3465   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -1.9324   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    2.3982   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.5181    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    5.4616    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    7.7645    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856    6.3804   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 18  1  0
 36 31  1  0
 27 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 28 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.655  10.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.179   8.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.210   7.723   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.673   8.547   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.197   7.082   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.227   5.938   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.690   6.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.011   5.256   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.370   8.268   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.184   6.442   0.000  0.00  0.00           N+0
HETATM   11  P   UNK     0      -4.708   4.977   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -6.173   4.501   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.726   3.192   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -3.244   5.453   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.923   6.960   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.068   7.990   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.459   7.435   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.139   8.942   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.326   9.418   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.470   8.387   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.150   6.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.314   6.405   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0260436
HETATM    1  C1  UNL     1      -5.827  -2.362  -2.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.304  -2.607  -0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.323  -4.099  -0.475  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.977  -2.155  -0.524  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.621  -1.179   0.360  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.514  -0.640   1.049  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.162  -0.777   0.483  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.426  -2.034   0.846  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.774  -0.290  -0.918  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.122   0.260   1.433  1.00  0.00           N  
HETATM   11  P1  UNL     1      -0.682   1.075   1.796  1.00  0.00           P  
HETATM   12  O3  UNL     1      -0.279   0.915   3.277  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.724   0.723   0.736  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.154  -0.574   0.837  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.268  -0.848   0.054  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.023  -1.866  -1.025  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.400  -1.230   0.950  1.00  0.00           C  
HETATM   18  N2  UNL     1       4.606  -1.534   0.216  1.00  0.00           N  
HETATM   19  C12 UNL     1       4.982  -2.733  -0.252  1.00  0.00           C  
HETATM   20  N3  UNL     1       6.178  -2.608  -0.884  1.00  0.00           N  
HETATM   21  C13 UNL     1       6.576  -1.316  -0.822  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.696  -0.663  -1.295  1.00  0.00           C  
HETATM   23  N4  UNL     1       8.709  -1.363  -2.006  1.00  0.00           N  
HETATM   24  N5  UNL     1       7.773   0.670  -1.047  1.00  0.00           N  
HETATM   25  C15 UNL     1       6.817   1.323  -0.378  1.00  0.00           C  
HETATM   26  N6  UNL     1       5.740   0.659   0.070  1.00  0.00           N  
HETATM   27  C16 UNL     1       5.574  -0.662  -0.128  1.00  0.00           C  
HETATM   28  N7  UNL     1      -0.988   2.822   1.640  1.00  0.00           N  
HETATM   29  C17 UNL     1      -2.264   3.229   1.156  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.132   2.350   0.854  1.00  0.00           O  
HETATM   31  C18 UNL     1      -2.625   4.615   0.986  1.00  0.00           C  
HETATM   32  C19 UNL     1      -1.784   5.664   1.277  1.00  0.00           C  
HETATM   33  C20 UNL     1      -2.226   6.966   1.077  1.00  0.00           C  
HETATM   34  N8  UNL     1      -3.462   7.197   0.604  1.00  0.00           N  
HETATM   35  C21 UNL     1      -4.278   6.174   0.323  1.00  0.00           C  
HETATM   36  N9  UNL     1      -3.842   4.929   0.519  1.00  0.00           N  
HETATM   37  H1  UNL     1      -5.053  -2.466  -2.868  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.405  -1.415  -2.187  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.591  -3.170  -2.314  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.983  -2.048  -0.028  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.871  -4.635  -1.302  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.305  -4.531  -0.447  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.797  -4.335   0.503  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.973  -1.901   1.839  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.735  -2.377   0.052  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.173  -2.855   0.984  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.537  -0.617  -1.686  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.832  -0.771  -1.254  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.776   0.812  -0.982  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.610  -0.044   2.304  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.505   0.956  -0.312  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.540   1.455   1.045  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.525   0.112  -0.462  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.369  -1.479  -1.821  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.709  -2.841  -0.649  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.020  -2.023  -1.533  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.117  -2.064   1.641  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.561  -0.349   1.638  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.471  -3.691  -0.177  1.00  0.00           H  
HETATM   60  H24 UNL     1       8.774  -1.347  -3.036  1.00  0.00           H  
HETATM   61  H25 UNL     1       9.443  -1.932  -1.512  1.00  0.00           H  
HETATM   62  H26 UNL     1       6.903   2.398  -0.189  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.282   3.518   1.886  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.804   5.462   1.653  1.00  0.00           H  
HETATM   65  H29 UNL     1      -1.531   7.765   1.319  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.286   6.380  -0.062  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   40
CONECT    3   41   42   43
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47   48   49
CONECT   10   11   50
CONECT   11   12   12   13   28
CONECT   13   14   51   52
CONECT   14   15
CONECT   15   16   17   53
CONECT   16   54   55   56
CONECT   17   18   57   58
CONECT   18   19   27
CONECT   19   20   20   59
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   60   61
CONECT   24   25   25
CONECT   25   26   62
CONECT   26   27   27
CONECT   28   29   63
CONECT   29   30   30   31
CONECT   31   32   32   36
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   35
CONECT   35   36   36   66
END

HMDB0260436
     RDKit          3D
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -5.8266   -2.3615   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -2.6074   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -4.0985   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -2.1549   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.1794    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.6401    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.7771    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.0338    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.2898   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.2602    1.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.0746    1.7958 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2789    0.9154    3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.7233    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5737    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8481    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.8659   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.2297    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -1.5340    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -2.7327   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -2.6082   -0.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.3159   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -0.6633   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090   -1.3630   -2.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    0.6698   -1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    1.3226   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.6591    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -0.6617   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.8216    1.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    3.2292    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    2.3501    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    4.6147    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    5.6644    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    6.9655    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    7.1969    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    6.1736    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    4.9294    0.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -2.4661   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -1.4150   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -3.1697   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -2.0477   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -4.6354   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -4.5310   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -4.3354    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.9006    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -2.3767    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -2.8549    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.6172   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.7711   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.8122   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.0443    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.9563   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.4547    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.1124   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -1.4789   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.8406   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.0225   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -2.0644    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.3486    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -3.6914   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736   -1.3465   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -1.9324   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    2.3982   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.5181    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    5.4616    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    7.7645    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856    6.3804   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 18  1  0
 36 31  1  0
 27 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 28 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)[(pyrimidin-4-yl)formamido]phosphoryl]amino}-2-methylpropanoic acid	Generator
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoic acid	Generator

Chemical Formula

C₂₁H₃₀N₉O₅P

Average Molecular Weight

519.503

Monoisotopic Molecular Weight

519.2107521

IUPAC Name

propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)[(pyrimidin-4-yl)formamido]phosphoryl]amino}-2-methylpropanoate

Traditional Name

isopropyl 2-[({[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(pyrimidin-4-ylformamido)phosphoryl)amino]-2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)NC(=O)C1=NC=NC=C1

InChI Identifier

InChI=1S/C21H30N9O5P/c1-13(2)35-20(32)21(4,5)29-36(33,28-19(31)15-6-7-23-9-24-15)12-34-14(3)8-30-11-27-16-17(22)25-10-26-18(16)30/h6-7,9-11,13-14H,8,12H2,1-5H3,(H2,22,25,26)(H2,28,29,31,33)

InChI Key

VYXXMAGSIYIYGD-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

Alpha-amino acid or derivatives
6-aminopurine
Pyrimidine-6-carboxylic acid or derivatives
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Organophosphonic acid derivative
Imidazole
Azole
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.04	ALOGPS
logP	-0.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.08	ChemAxon
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.26 m³·mol⁻¹	ChemAxon
Polarizability	51.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	219.955	32859911
AllCCS	[M+H-H2O]+	218.358	32859911
AllCCS	[M+Na]+	221.815	32859911
AllCCS	[M+NH4]+	221.404	32859911
AllCCS	[M-H]-	210.229	32859911
AllCCS	[M+Na-2H]-	211.615	32859911
AllCCS	[M+HCOO]-	213.271	32859911
DeepCCS	[M+H]+	209.43	30932474
DeepCCS	[M-H]-	207.035	30932474
DeepCCS	[M-2H]-	239.917	30932474
DeepCCS	[M+Na]+	215.343	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)NC(=O)C1=NC=NC=C1	4260.8	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)NC(=O)C1=NC=NC=C1	3577.3	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)NC(=O)C1=NC=NC=C1	3975.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #1	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3826.7	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #1	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3482.7	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #1	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	6276.7	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)NC(=O)C1=CC=NC=N1	3775.1	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)NC(=O)C1=CC=NC=N1	3581.0	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)NC(=O)C1=CC=NC=N1	6469.6	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3744.0	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3511.6	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	6172.4	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3852.6	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3601.5	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	5964.0	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #2	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3788.9	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #2	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3519.7	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #2	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	5784.3	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3808.0	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3515.6	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	5673.1	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #4	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3758.8	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #4	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3611.6	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TMS,isomer #4	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	5937.0	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3846.4	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3608.2	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	5508.4	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3846.4	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3624.5	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	5434.1	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3783.3	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3518.9	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	5203.2	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,4TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3869.3	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,4TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	3608.4	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,4TMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C	4985.5	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3988.1	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3649.6	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	6250.4	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)NC(=O)C1=CC=NC=N1	3961.1	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)NC(=O)C1=CC=NC=N1	3718.3	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)NC(=O)C1=CC=NC=N1	6453.1	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	3913.0	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	3644.0	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,1TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	6189.7	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	4159.3	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3903.8	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	5996.3	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	4092.7	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	3872.5	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	5779.4	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	4081.3	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	3815.8	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	5726.7	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #4	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	4093.9	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #4	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	3838.3	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,2TBDMS,isomer #4	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	5973.9	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	4321.0	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	4082.0	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #1	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)NC(=O)C1=CC=NC=N1	5549.3	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	4292.0	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	4027.7	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #2	CC(C)OC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	5541.3	Standard polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	4211.3	Semi standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	3978.6	Standard non polar	33892256
Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate,3TBDMS,isomer #3	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)N(C(=O)C1=CC=NC=N1)[Si](C)(C)C(C)(C)C	5260.4	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139431292

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 Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate (HMDB0260436)

MOL for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

3D MOL for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

3D SDF for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

3D-SDF for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

PDB for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

3D PDB for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

SMILES for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

INCHI for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

Structure for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

3D Structure for HMDB0260436 (Isopropyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(pyrimidine-4-carbonylamino)phosphoryl]amino]-2-methyl-propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra