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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:25:10 UTC

Update Date

2021-09-14 15:48:16 UTC

HMDB ID

HMDB0060640

Secondary Accession Numbers

HMDB60640

Metabolite Identification

Common Name

Lamivudine-triphosphate

Description

Lamivudine-triphosphate is a metabolite of lamivudine. Lamivudine (2',3'-dideoxy-3'-thiacytidine, commonly called 3TC) is a potent nucleoside analog reverse transcriptase inhibitor (nRTI). It is marketed by GlaxoSmithKline with the brand names Zeffix, Heptovir, Epivir, and Epivir-HBV. Lamivudine has been used for treatment of chronic hepatitis B at a lower dose than for treatment of HIV. It improves the seroconversion of e-antigen positive hepatitis B and also improves histology staging of the liver. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06151311252D          

 27 28  0  0  0  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.3667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.2145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -0.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 12 27  1  0  0  0  0
  9 27  1  0  0  0  0
M  END

HMDB0253962
     RDKit          3D
Lamivudine Triphosphate
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.9787   -1.6283   -1.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.0641   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -1.7607    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.2337    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.0412    0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.5325    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    1.5416    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.3622    1.8959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.7741    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.7387    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.2302   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.9432   -0.8616 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3513   -2.1960   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -1.2120   -2.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.3984    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    0.6366   -0.4792 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7203    1.6524    0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4925   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.1724   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.4313    0.2961 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7448   -1.4275   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.9317    1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.0822    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    1.2317   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.6164   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.7497   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    0.1254   -1.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -1.6308   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444   -2.0246   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -2.7285    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -1.7998    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.2594    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.0286    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    2.2583    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    2.6521   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.1114    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.1124    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -1.8158   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.0591   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227   -1.6675    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767    1.6038   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  2  0
 24  6  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
M  END


  Mrv0541 06151311252D          

 27 28  0  0  0  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.3667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.2145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -0.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 12 27  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060640

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O12P3S/c9-5-1-2-11(8(12)10-5)6-4-27-7(21-6)3-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)

> <INCHI_KEY>
YLEQMGZZMCJKCN-UHFFFAOYSA-N

> <FORMULA>
C8H14N3O12P3S

> <MOLECULAR_WEIGHT>
469.196

> <EXACT_MASS>
468.951103153

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08498388106956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-2.482904078303418

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5308485013751825

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.980064756331223

> <JCHEM_PKA_STRONGEST_BASIC>
0.15210423518827365

> <JCHEM_POLAR_SURFACE_AREA>
227.73999999999995

> <JCHEM_REFRACTIVITY>
87.78319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253962
     RDKit          3D
Lamivudine Triphosphate
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.9787   -1.6283   -1.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.0641   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -1.7607    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.2337    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.0412    0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.5325    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    1.5416    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.3622    1.8959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.7741    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.7387    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.2302   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.9432   -0.8616 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3513   -2.1960   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -1.2120   -2.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.3984    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    0.6366   -0.4792 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7203    1.6524    0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4925   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.1724   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.4313    0.2961 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7448   -1.4275   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.9317    1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.0822    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    1.2317   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.6164   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.7497   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    0.1254   -1.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -1.6308   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444   -2.0246   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -2.7285    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -1.7998    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.2594    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.0286    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    2.2583    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    2.6521   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.1114    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.1124    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -1.8158   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.0591   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227   -1.6675    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767    1.6038   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  2  0
 24  6  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  N   UNK     0       1.334  12.630   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   8.010   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334   8.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.104   4.100   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.873   3.015   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      -2.778   1.769   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      -4.024   2.675   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.532   0.864   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.683   0.523   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -5.215   0.685   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -5.054   2.216   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.376  -0.847   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.747   0.845   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -7.652  -0.400   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -8.557  -1.646   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.898   0.505   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.406  -1.306   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   12    9                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0060640
HETATM    1  N1  UNL     1      -6.990   2.156  -0.113  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.950   1.216   0.076  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.018  -0.103  -0.145  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.892  -0.867  -0.036  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.707  -0.348   0.300  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.493  -1.160   0.193  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.593  -1.601  -1.305  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.821  -1.581  -1.722  1.00  0.00           S  
HETATM    9  C6  UNL     1      -0.327  -0.763  -0.199  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.399  -1.740   0.702  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.459  -2.177  -0.109  1.00  0.00           O  
HETATM   12  P1  UNL     1       2.597  -0.958  -0.271  1.00  0.00           P  
HETATM   13  O2  UNL     1       2.377  -0.330  -1.707  1.00  0.00           O  
HETATM   14  O3  UNL     1       2.434   0.271   0.862  1.00  0.00           O  
HETATM   15  O4  UNL     1       4.175  -1.479  -0.322  1.00  0.00           O  
HETATM   16  P2  UNL     1       5.044  -0.193  -1.075  1.00  0.00           P  
HETATM   17  O5  UNL     1       4.485   0.017  -2.476  1.00  0.00           O  
HETATM   18  O6  UNL     1       6.672  -0.551  -1.157  1.00  0.00           O  
HETATM   19  O7  UNL     1       4.777   1.263  -0.250  1.00  0.00           O  
HETATM   20  P3  UNL     1       6.079   1.674   0.734  1.00  0.00           P  
HETATM   21  O8  UNL     1       7.312   0.872   0.388  1.00  0.00           O  
HETATM   22  O9  UNL     1       5.707   1.314   2.354  1.00  0.00           O  
HETATM   23  O10 UNL     1       6.441   3.318   0.559  1.00  0.00           O  
HETATM   24  O11 UNL     1      -1.465  -0.237   0.274  1.00  0.00           O  
HETATM   25  C8  UNL     1      -3.664   0.961   0.529  1.00  0.00           C  
HETATM   26  O12 UNL     1      -2.566   1.476   0.868  1.00  0.00           O  
HETATM   27  N3  UNL     1      -4.743   1.758   0.420  1.00  0.00           N  
HETATM   28  H1  UNL     1      -7.297   2.444  -1.091  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.484   2.624   0.650  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.988  -0.559  -0.422  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.880  -1.963  -0.206  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.402  -1.987   0.855  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.138  -0.823  -1.885  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.028  -2.596  -1.343  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.362   0.118  -0.417  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.306  -2.651   0.695  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.554  -1.491   1.704  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.229   0.355   1.441  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.745  -1.529  -1.311  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.179   2.036   2.780  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.727   3.812   0.072  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3   27   27
CONECT    3    4    4   30
CONECT    4    5   31
CONECT    5    6   25
CONECT    6    7   24   32
CONECT    7    8   33   34
CONECT    8    9
CONECT    9   10   24   35
CONECT   10   11   36   37
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   38
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   39
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   40
CONECT   23   41
CONECT   25   26   26   27
END

HMDB0253962
     RDKit          3D
Lamivudine Triphosphate
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.9787   -1.6283   -1.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.0641   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -1.7607    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.2337    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.0412    0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.5325    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    1.5416    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.3622    1.8959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    1.7741    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.7387    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.2302   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.9432   -0.8616 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3513   -2.1960   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -1.2120   -2.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.3984    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    0.6366   -0.4792 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7203    1.6524    0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4925   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.1724   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.4313    0.2961 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7448   -1.4275   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.9317    1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.0822    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    1.2317   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.6164   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.7497   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    0.1254   -1.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -1.6308   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444   -2.0246   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -2.7285    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -1.7998    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.2594    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.0286    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    2.2583    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    2.6521   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.1114    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.1124    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -1.8158   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.0591   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227   -1.6675    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767    1.6038   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  2  0
 24  6  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lamivudine-triphosphoric acid	Generator

Chemical Formula

C₈H₁₄N₃O₁₂P₃S

Average Molecular Weight

469.196

Monoisotopic Molecular Weight

468.951103153

IUPAC Name

({[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C8H14N3O12P3S/c9-5-1-2-11(8(12)10-5)6-4-27-7(21-6)3-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)

InChI Key

YLEQMGZZMCJKCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Not Available

Direct Parent

Nucleoside and nucleotide analogues

Alternative Parents

Substituents

Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Monothioacetal
Oxathiolane
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060640)
Liver (HMDB: HMDB0060640)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060640)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060640)

Cellular substructure

Cytoplasm (HMDB: HMDB0060640)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Lamivudine Metabolism Pathway (PathBank: SMP0000649)

Drug action pathway

Lamivudine Action Pathway (PathBank: SMP0000742)

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
Water Solubility	12.6 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-2.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
pKa (Strongest Basic)	0.15	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	227.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.78 m³·mol⁻¹	ChemAxon
Polarizability	35.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.005	31661259
DarkChem	[M-H]-	192.472	31661259
DeepCCS	[M+H]+	164.121	30932474
DeepCCS	[M-H]-	160.342	30932474
DeepCCS	[M-2H]-	196.64	30932474
DeepCCS	[M+Na]+	172.932	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.5	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lamivudine-triphosphate	NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	4828.7	Standard polar	33892256
Lamivudine-triphosphate	NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	2986.9	Standard non polar	33892256
Lamivudine-triphosphate	NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	4118.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lamivudine-triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	3893.8	Semi standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	3588.0	Standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	6302.5	Standard polar	33892256
Lamivudine-triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3901.2	Semi standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3610.3	Standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	6394.0	Standard polar	33892256
Lamivudine-triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3892.1	Semi standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3586.2	Standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	6324.4	Standard polar	33892256
Lamivudine-triphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3896.8	Semi standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3602.8	Standard non polar	33892256
Lamivudine-triphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	6486.2	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3876.8	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3644.1	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5770.8	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C	3858.7	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C	3630.3	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C	5762.5	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3926.0	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3675.8	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	5757.0	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3861.2	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3644.4	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	5803.0	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3923.4	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3692.1	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	5766.6	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3857.6	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3615.7	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	5799.1	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3913.5	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3670.7	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5800.8	Standard polar	33892256
Lamivudine-triphosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	3918.3	Semi standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	3698.6	Standard non polar	33892256
Lamivudine-triphosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	6028.6	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C	3791.9	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C	3675.5	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C	5392.2	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3883.8	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3748.1	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	5474.6	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3881.1	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3747.3	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	5238.5	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3803.0	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3657.8	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5417.9	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3868.3	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3730.0	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5315.3	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	3897.2	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	3755.7	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	5422.9	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3799.8	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3661.5	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	5431.7	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3869.0	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3744.3	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5288.8	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3890.6	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3775.3	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	5379.9	Standard polar	33892256
Lamivudine-triphosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3869.6	Semi standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3715.3	Standard non polar	33892256
Lamivudine-triphosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	5332.9	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3751.4	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3672.3	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5062.4	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3838.5	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3759.4	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	4858.0	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3853.7	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3803.4	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4902.0	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3844.4	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3734.8	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4909.3	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)O[Si](C)(C)C	3841.4	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)O[Si](C)(C)C	3780.3	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)O[Si](C)(C)C	5015.9	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3840.4	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3741.7	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4877.3	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3841.7	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3799.2	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	4945.6	Standard polar	33892256
Lamivudine-triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3841.1	Semi standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3762.4	Standard non polar	33892256
Lamivudine-triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	5028.0	Standard polar	33892256
Lamivudine-triphosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3820.5	Semi standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3740.5	Standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4435.3	Standard polar	33892256
Lamivudine-triphosphate,5TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)O[Si](C)(C)C	3819.5	Semi standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)O[Si](C)(C)C	3794.7	Standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)O[Si](C)(C)C	4538.6	Standard polar	33892256
Lamivudine-triphosphate,5TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3836.4	Semi standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3762.5	Standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4607.7	Standard polar	33892256
Lamivudine-triphosphate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3824.5	Semi standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	3774.7	Standard non polar	33892256
Lamivudine-triphosphate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CS1	4550.7	Standard polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	4133.5	Semi standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	3758.7	Standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	6360.5	Standard polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	4141.0	Semi standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3772.3	Standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	6441.7	Standard polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	4126.8	Semi standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3754.2	Standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	6378.1	Standard polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4154.7	Semi standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	3781.5	Standard non polar	33892256
Lamivudine-triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1	6358.3	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4307.0	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3961.7	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5863.5	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C(C)(C)C	4299.4	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C(C)(C)C	3953.4	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C(C)(C)C	5864.9	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4369.2	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	4007.3	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C=C1	5818.5	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	4300.0	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3964.8	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	5881.1	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4364.4	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4017.5	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	5807.2	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	4299.4	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	3922.5	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	5910.2	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4368.8	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4011.8	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5854.8	Standard polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	4335.8	Semi standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	4023.9	Standard non polar	33892256
Lamivudine-triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	5940.7	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C(C)(C)C	4407.3	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C(C)(C)C	4101.7	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)O[Si](C)(C)C(C)(C)C	5492.9	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1	4441.6	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1	4217.5	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1	5541.9	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4488.7	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4187.4	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	5373.7	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4427.2	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4062.9	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)CS1)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5558.0	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4494.6	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4185.3	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5465.0	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	4454.4	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	4209.8	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1)OP(=O)(O)OP(=O)(O)O	5509.9	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	4408.3	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	4068.5	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)CS1	5542.7	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4490.2	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4194.6	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5407.5	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1	4452.5	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1	4220.3	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CS1	5446.0	Standard polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4495.0	Semi standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4143.1	Standard non polar	33892256
Lamivudine-triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CSC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	5496.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lamivudine-triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-8975000000-d631485270dedaaf8465	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lamivudine-triphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lamivudine-triphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lamivudine-triphosphate 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 - Lamivudine-triphosphate 10V, Positive-QTOF	splash10-03di-0910100000-39fa84afb8179e730bca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 20V, Positive-QTOF	splash10-03di-2910000000-381ebae2b8da9ab24ad4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 40V, Positive-QTOF	splash10-03di-5900000000-c8ac46b8e95c1822a258	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 10V, Negative-QTOF	splash10-00xr-0222900000-958544a4b4513a846f13	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 20V, Negative-QTOF	splash10-01t9-9830000000-891a39bc53d4f9256ccb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 40V, Negative-QTOF	splash10-056r-9310000000-acc54b94dade6dacaf0e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 10V, Positive-QTOF	splash10-03di-0900100000-6f6dbe1160a932b061ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 20V, Positive-QTOF	splash10-03di-0907700000-cd65b21d70b36e4c0ca8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 40V, Positive-QTOF	splash10-03di-0943000000-b74c69289b7d053c867d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 10V, Negative-QTOF	splash10-014i-0000900000-e1d422beadd61b2a2722	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 20V, Negative-QTOF	splash10-05p9-1981400000-d05cf197dc90c84d2699	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lamivudine-triphosphate 40V, Negative-QTOF	splash10-004i-9100000000-ed3651ac262648520d32	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Lamivudine Metabolism Pathway		Not Available
Lamivudine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

35031764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75607486

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

Not Available

Showing metabocard for Lamivudine-triphosphate (HMDB0060640)

MOL for HMDB0060640 (Lamivudine-triphosphate)

3D MOL for HMDB0060640 (Lamivudine-triphosphate)

3D SDF for HMDB0060640 (Lamivudine-triphosphate)

3D-SDF for HMDB0060640 (Lamivudine-triphosphate)

PDB for HMDB0060640 (Lamivudine-triphosphate)

3D PDB for HMDB0060640 (Lamivudine-triphosphate)

SMILES for HMDB0060640 (Lamivudine-triphosphate)

INCHI for HMDB0060640 (Lamivudine-triphosphate)

Structure for HMDB0060640 (Lamivudine-triphosphate)

3D Structure for HMDB0060640 (Lamivudine-triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra