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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:18:38 UTC

Update Date

2021-09-26 23:03:54 UTC

HMDB ID

HMDB0251727

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vemlidy

Description

Vemlidy belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Vemlidy. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vemlidy is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vemlidy 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


  Mrv1652309112111182D          

 33 35  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
   -4.9010    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    5.9764    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
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    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
   -4.1362    3.0095    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.7902    0.0000 C   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
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0258818
     RDKit          3D
Tenofovir alafenamide
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.2464   -2.3637   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.1573   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -3.3216    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.0993   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.9838   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.0156    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.8590   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.1663   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.4288    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.6598    0.2803 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5542    0.2987   -1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.3586    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -0.3694    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.8085    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.8501    3.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.2285    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.2761    0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    0.2347    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -0.8192    0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945   -1.4616   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -2.5667   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -3.2941   -1.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.9983   -2.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.2925   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.2108   -1.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.7527   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    2.3312    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.2777    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.5654    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    4.4881    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    5.1359    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    4.8610   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.9240   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -2.9746   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046   -2.9458   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.4062   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -1.2062   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -3.2090    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240   -4.2736   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -3.4445    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.6316    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -1.7998   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.8190   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.2960   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.2161   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.4069    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.0801    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    1.6111    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.7844    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    0.1241    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    1.8654    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    2.1939    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4897   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103    0.9254    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -4.2922   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808   -2.8203   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6233   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    3.0481    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    4.7631    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    5.8720    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.3774   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    3.6804   -1.5494 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 17  1  0
 33 28  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
M  END


  Mrv1652309112111182D          

 33 35  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
   -4.9010    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    5.9764    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
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    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
   -4.1362    3.0095    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.7902    0.0000 C   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
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251727

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)

> <INCHI_KEY>
LDEKQSIMHVQZJK-UHFFFAOYSA-N

> <FORMULA>
C21H29N6O5P

> <MOLECULAR_WEIGHT>
476.474

> <EXACT_MASS>
476.193705056

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92903409009443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.8753681766666679

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.57536031151267

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.36060379958745

> <JCHEM_PKA_STRONGEST_BASIC>
4.1306780811783845

> <JCHEM_POLAR_SURFACE_AREA>
143.48

> <JCHEM_REFRACTIVITY>
122.74200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-[({[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(phenoxy)phosphoryl)amino]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258818
     RDKit          3D
Tenofovir alafenamide
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.2464   -2.3637   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.1573   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -3.3216    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.0993   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.9838   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.0156    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.8590   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.1663   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.4288    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.6598    0.2803 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5542    0.2987   -1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.3586    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -0.3694    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.8085    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.8501    3.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.2285    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.2761    0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    0.2347    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -0.8192    0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945   -1.4616   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -2.5667   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -3.2941   -1.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.9983   -2.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.2925   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.2108   -1.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.7527   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    2.3312    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.2777    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.5654    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    4.4881    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    5.1359    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    4.8610   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.9240   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -2.9746   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046   -2.9458   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.4062   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -1.2062   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -3.2090    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240   -4.2736   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -3.4445    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.6316    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -1.7998   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.8190   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.2960   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.2161   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.4069    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.0801    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    1.6111    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.7844    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    0.1241    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    1.8654    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    2.1939    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4897   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103    0.9254    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -4.2922   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808   -2.8203   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6233   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    3.0481    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    4.7631    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    5.8720    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.3774   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    3.6804   -1.5494 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 17  1  0
 33 28  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  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     -10.655  10.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.149  10.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.118  11.156   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      -7.166   8.227   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.136   9.371   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      -7.721   5.618   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.184   6.442   0.000  0.00  0.00           N+0
HETATM   10  P   UNK     0      -4.708   4.977   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -6.173   4.501   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.726   3.192   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -3.244   5.453   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.923   6.960   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.068   7.990   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.748   9.496   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.283   9.972   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.139   8.942   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.459   7.435   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                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0251727
HETATM    1  C1  UNL     1      -6.410  -2.717   0.749  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.909  -2.684   0.924  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.424  -4.131   0.908  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.256  -2.024  -0.145  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.377  -0.953   0.089  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.222  -0.636   1.294  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.682  -0.246  -1.018  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.684   0.275  -2.009  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.872   0.781  -0.435  1.00  0.00           N  
HETATM   10  P1  UNL     1      -0.978   1.710  -1.614  1.00  0.00           P  
HETATM   11  O3  UNL     1      -1.582   1.539  -2.988  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.751   1.184  -1.705  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.099   0.379  -0.622  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.428   0.001  -0.731  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.437  -1.523  -0.804  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.254   0.444   0.441  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.616   0.002   0.231  1.00  0.00           N  
HETATM   18  C11 UNL     1       5.602   0.701  -0.403  1.00  0.00           C  
HETATM   19  N3  UNL     1       6.735  -0.019  -0.411  1.00  0.00           N  
HETATM   20  C12 UNL     1       6.502  -1.181   0.212  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.354  -2.236   0.450  1.00  0.00           C  
HETATM   22  N4  UNL     1       8.701  -2.198   0.017  1.00  0.00           N  
HETATM   23  N5  UNL     1       6.823  -3.296   1.116  1.00  0.00           N  
HETATM   24  C14 UNL     1       5.544  -3.285   1.504  1.00  0.00           C  
HETATM   25  N6  UNL     1       4.716  -2.236   1.262  1.00  0.00           N  
HETATM   26  C15 UNL     1       5.183  -1.164   0.610  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.991   3.375  -1.260  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.673   3.965  -0.238  1.00  0.00           C  
HETATM   29  C17 UNL     1      -2.962   4.406  -0.435  1.00  0.00           C  
HETATM   30  C18 UNL     1      -3.681   5.015   0.602  1.00  0.00           C  
HETATM   31  C19 UNL     1      -3.109   5.184   1.844  1.00  0.00           C  
HETATM   32  C20 UNL     1      -1.832   4.748   2.044  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.122   4.144   1.011  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.702  -2.873  -0.310  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.772  -3.627   1.295  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.893  -1.797   1.167  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.650  -2.268   1.900  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.302  -4.177   0.875  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.796  -4.631   1.817  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.879  -4.660   0.043  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.080  -1.025  -1.549  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.773   1.385  -1.987  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.690  -0.112  -1.743  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.493  -0.095  -3.049  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.200   0.320   0.219  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.907   0.591  -2.628  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.451   2.040  -1.740  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.865   0.439  -1.647  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.411  -1.840  -1.183  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.657  -1.869  -1.543  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.150  -1.938   0.170  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.848   0.075   1.408  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.189   1.556   0.498  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.511   1.679  -0.839  1.00  0.00           H  
HETATM   55  H22 UNL     1       9.057  -2.917  -0.651  1.00  0.00           H  
HETATM   56  H23 UNL     1       9.365  -1.443   0.363  1.00  0.00           H  
HETATM   57  H24 UNL     1       5.183  -4.170   2.034  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.458   4.300  -1.387  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.693   5.367   0.464  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.676   5.663   2.657  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.397   4.888   3.024  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.120   3.819   1.222  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   45
CONECT   10   11   11   12   27
CONECT   12   13   46   47
CONECT   13   14
CONECT   14   15   16   48
CONECT   15   49   50   51
CONECT   16   17   52   53
CONECT   17   18   26
CONECT   18   19   19   54
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   23
CONECT   22   55   56
CONECT   23   24   24
CONECT   24   25   57
CONECT   25   26   26
CONECT   27   28
CONECT   28   29   29   33
CONECT   29   30   58
CONECT   30   31   31   59
CONECT   31   32   60
CONECT   32   33   33   61
CONECT   33   62
END

HMDB0258818
     RDKit          3D
Tenofovir alafenamide
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.2464   -2.3637   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.1573   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3001    3.5654    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    4.4881    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    5.1359    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    4.8610   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.9240   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5338   -1.4062   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -1.2062   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -3.2090    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240   -4.2736   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6423   -1.8190   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.2960   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.2161   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.4069    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.0801    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    1.6111    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.7844    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    0.1241    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    1.8654    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    2.1939    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4897   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103    0.9254    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -4.2922   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7752    4.7631    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    5.8720    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.3774   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    3.6804   -1.5494 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
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 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoic acid	HMDB
L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester	HMDB
Tenofovir alafenamide	HMDB
Vemlidy	MeSH

Chemical Formula

C₂₁H₂₉N₆O₅P

Average Molecular Weight

476.474

Monoisotopic Molecular Weight

476.193705056

IUPAC Name

propan-2-yl 2-{[({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate

Traditional Name

isopropyl 2-[({[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(phenoxy)phosphoryl)amino]propanoate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)

InChI Key

LDEKQSIMHVQZJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alanine or derivatives
6-aminopurine
Imidazopyrimidine
Purine
Phenoxy compound
Aminopyrimidine
N-substituted imidazole
Monocyclic benzene moiety
Phosphonic acid ester
Phosphonic amide ester
Imidolactam
Benzenoid
Pyrimidine
Organophosphonic acid derivative
Imidazole
Heteroaromatic compound
Azole
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organophosphorus compound
Primary amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	1.49	ALOGPS
logP	1.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.36	ChemAxon
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	143.48 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	122.74 m³·mol⁻¹	ChemAxon
Polarizability	47.93 Å³	ChemAxon
Number of Rings	3	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]+	207.638	30932474
DeepCCS	[M-H]-	205.28	30932474
DeepCCS	[M-2H]-	238.685	30932474
DeepCCS	[M+Na]+	213.969	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.7	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.4909 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vemlidy,1TMS,isomer #1	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	3560.9	Semi standard non polar	33892256
Vemlidy,1TMS,isomer #1	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	3281.1	Standard non polar	33892256
Vemlidy,1TMS,isomer #1	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	5077.2	Standard polar	33892256
Vemlidy,1TMS,isomer #2	CC(C)OC(=O)C(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)OC1=CC=CC=C1	3503.3	Semi standard non polar	33892256
Vemlidy,1TMS,isomer #2	CC(C)OC(=O)C(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)OC1=CC=CC=C1	3373.0	Standard non polar	33892256
Vemlidy,1TMS,isomer #2	CC(C)OC(=O)C(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)OC1=CC=CC=C1	5241.3	Standard polar	33892256
Vemlidy,2TMS,isomer #1	CC(C)OC(=O)C(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	3548.5	Semi standard non polar	33892256
Vemlidy,2TMS,isomer #1	CC(C)OC(=O)C(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	3409.5	Standard non polar	33892256
Vemlidy,2TMS,isomer #1	CC(C)OC(=O)C(C)N([Si](C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	4823.8	Standard polar	33892256
Vemlidy,2TMS,isomer #2	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	3516.8	Semi standard non polar	33892256
Vemlidy,2TMS,isomer #2	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	3354.3	Standard non polar	33892256
Vemlidy,2TMS,isomer #2	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OC1=CC=CC=C1	4666.0	Standard polar	33892256
Vemlidy,3TMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	3532.7	Semi standard non polar	33892256
Vemlidy,3TMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	3442.7	Standard non polar	33892256
Vemlidy,3TMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	4442.8	Standard polar	33892256
Vemlidy,1TBDMS,isomer #1	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OC1=CC=CC=C1	3720.3	Semi standard non polar	33892256
Vemlidy,1TBDMS,isomer #1	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OC1=CC=CC=C1	3466.6	Standard non polar	33892256
Vemlidy,1TBDMS,isomer #1	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OC1=CC=CC=C1	5104.7	Standard polar	33892256
Vemlidy,1TBDMS,isomer #2	CC(C)OC(=O)C(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)OC1=CC=CC=C1	3700.9	Semi standard non polar	33892256
Vemlidy,1TBDMS,isomer #2	CC(C)OC(=O)C(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)OC1=CC=CC=C1	3528.3	Standard non polar	33892256
Vemlidy,1TBDMS,isomer #2	CC(C)OC(=O)C(C)N([Si](C)(C)C(C)(C)C)P(=O)(COC(C)CN1C=NC2=C(N)N=CN=C21)OC1=CC=CC=C1	5299.1	Standard polar	33892256
Vemlidy,2TBDMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	3881.7	Semi standard non polar	33892256
Vemlidy,2TBDMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	3742.6	Standard non polar	33892256
Vemlidy,2TBDMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	4969.2	Standard polar	33892256
Vemlidy,2TBDMS,isomer #2	CC(C)OC(=O)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)OC1=CC=CC=C1	3834.6	Semi standard non polar	33892256
Vemlidy,2TBDMS,isomer #2	CC(C)OC(=O)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)OC1=CC=CC=C1	3740.2	Standard non polar	33892256
Vemlidy,2TBDMS,isomer #2	CC(C)OC(=O)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)OC1=CC=CC=C1	4742.5	Standard polar	33892256
Vemlidy,3TBDMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	4018.3	Semi standard non polar	33892256
Vemlidy,3TBDMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	3978.2	Standard non polar	33892256
Vemlidy,3TBDMS,isomer #1	CC(C)OC(=O)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)OC1=CC=CC=C1	4612.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vemlidy GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1419000000-ec5cf9c78b440bbd882e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vemlidy GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vemlidy GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemlidy 10V, Positive-QTOF	splash10-0005-8209200000-9b8c4f13be0b02c9ccbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemlidy 20V, Positive-QTOF	splash10-0077-9315200000-69f9cb9d3442601ecbea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemlidy 40V, Positive-QTOF	splash10-000i-5900000000-2ead0c0dfad7ac256730	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemlidy 10V, Negative-QTOF	splash10-004i-2102900000-615177802f21ebd2322b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemlidy 20V, Negative-QTOF	splash10-006x-9504100000-71286204e6e152a13909	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemlidy 40V, Negative-QTOF	splash10-0537-8941000000-7742691329abfc76958c	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

45382205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tenofovir alafenamide

METLIN ID

Not Available

PubChem Compound

72370618

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 Vemlidy (HMDB0251727)

MOL for HMDB0251727 (Vemlidy)

3D MOL for HMDB0251727 (Vemlidy)

3D SDF for HMDB0251727 (Vemlidy)

3D-SDF for HMDB0251727 (Vemlidy)

PDB for HMDB0251727 (Vemlidy)

3D PDB for HMDB0251727 (Vemlidy)

SMILES for HMDB0251727 (Vemlidy)

INCHI for HMDB0251727 (Vemlidy)

Structure for HMDB0251727 (Vemlidy)

3D Structure for HMDB0251727 (Vemlidy)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra