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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:27 UTC

Update Date

2019-07-23 07:15:46 UTC

HMDB ID

HMDB0061100

Secondary Accession Numbers

HMDB61100

Metabolite Identification

Common Name

6-oxo-famciclovir

Description

6-oxo-famciclovir is a metabolite of famciclovir. Famciclovir is a guanine analogue antiviral drug used for the treatment of various herpesvirus infections, most commonly for herpes zoster (shingles). It is a prodrug form of penciclovir with improved oral bioavailability. Famciclovir is marketed under the trade name Famvir. On August 24, 2007, the United States Food and Drug Administration approved the first generic version of famciclovir. (Wikipedia)

Structure

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

HMDB0061100
     RDKit          3D
6-oxo-famciclovir
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.3470    3.3503   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    2.5018   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.6215   -2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    2.6321   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    1.8437   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3744   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.3451    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -0.2127   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -0.9712   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -2.2622   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -2.6073   -0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -1.5363    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.3314    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -2.3369    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.1010    1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8999    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    2.0952    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.6738    0.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.5187   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.2551    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.0110    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.8888    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -3.2500    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.4494   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    3.0144   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    4.3661   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    3.3752   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.1873    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.0323   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.0581   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.1447    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.3971    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.4944   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8374   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.9164   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -2.2563    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    2.3476    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.4447    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.7136    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.8870    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -3.1933    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -3.6631    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -3.9135    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19  9  1  0
 19 12  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv0541 07091309182D          

 24 25  0  0  0  0            999 V2000
    6.4159   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -5.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -6.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -5.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -8.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -9.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -8.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -7.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -8.4824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -7.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -7.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -9.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 13  1  0  0  0  0
 23  5  1  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 24  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061100

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)

> <INCHI_KEY>
KQURMIWGELPUHQ-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O5

> <MOLECULAR_WEIGHT>
337.3312

> <EXACT_MASS>
337.138618743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26384447735944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)butyl acetate

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.7883610678440064

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.245036133407316

> <JCHEM_PKA_STRONGEST_BASIC>
5.156378955527107

> <JCHEM_POLAR_SURFACE_AREA>
138.89

> <JCHEM_REFRACTIVITY>
93.90939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3H-purin-9-yl)butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061100
     RDKit          3D
6-oxo-famciclovir
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.3470    3.3503   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    2.5018   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.6215   -2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    2.6321   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    1.8437   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3744   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.3451    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -0.2127   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -0.9712   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -2.2622   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -2.6073   -0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -1.5363    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.3314    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -2.3369    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.1010    1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8999    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    2.0952    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.6738    0.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.5187   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.2551    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.0110    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.8888    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -3.2500    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.4494   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    3.0144   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    4.3661   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    3.3752   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.1873    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.0323   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.0581   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.1447    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.3971    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.4944   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8374   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.9164   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -2.2563    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    2.3476    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.4447    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.7136    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.8870    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -3.1933    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -3.6631    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -3.9135    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19  9  1  0
 19 12  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      11.976  -4.994   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.308  -7.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.309 -11.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.975 -11.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.643  -8.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.975  -8.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.221 -14.369   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.976  -6.534   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.642  -6.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.309  -9.614   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.205 -15.834   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.730 -14.369   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.175 -16.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.193 -15.193   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.686 -14.873   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       8.745 -15.834   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.223 -14.049   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.669 -16.658   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.975 -13.464   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      13.310  -7.304   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.642  -4.994   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.651 -18.443   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.643  -7.304   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.975  -7.304   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   19                                                       
CONECT    5   10   23                                                       
CONECT    6   10   24                                                       
CONECT    7   16   19                                                       
CONECT    8    1   20   23                                                  
CONECT    9    2   21   24                                                  
CONECT   10    3    5    6                                                  
CONECT   11   12   13   16                                                  
CONECT   12   11   17   19                                                  
CONECT   13   11   18   22                                                  
CONECT   14   15   17   18                                                  
CONECT   15   14                                                            
CONECT   16    7   11                                                       
CONECT   17   12   14                                                       
CONECT   18   13   14                                                       
CONECT   19    4    7   12                                                  
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23    5    8                                                       
CONECT   24    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0061100
HETATM    1  C1  UNL     1       4.347   3.350  -1.735  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.137   2.502  -1.559  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.928   1.621  -2.430  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.261   2.632  -0.518  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.102   1.844  -0.315  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.413   0.374  -0.141  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.106  -0.345   0.078  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.859  -0.213  -1.045  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.064  -0.971  -0.705  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.326  -2.262  -0.973  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.535  -2.607  -0.505  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.080  -1.536   0.079  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.286  -1.331   0.714  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.237  -2.337   0.859  1.00  0.00           O  
HETATM   15  N3  UNL     1      -5.530  -0.101   1.204  1.00  0.00           N  
HETATM   16  C10 UNL     1      -4.653   0.900   1.093  1.00  0.00           C  
HETATM   17  N4  UNL     1      -4.870   2.095   1.561  1.00  0.00           N  
HETATM   18  N5  UNL     1      -3.483   0.674   0.470  1.00  0.00           N  
HETATM   19  C11 UNL     1      -3.143  -0.519  -0.055  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.309   0.255   1.051  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.719  -1.011   1.395  1.00  0.00           O  
HETATM   22  C13 UNL     1       3.440  -1.889   0.626  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.849  -3.250   1.070  1.00  0.00           C  
HETATM   24  O5  UNL     1       3.742  -1.449  -0.522  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.189   3.014  -1.104  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.061   4.366  -1.348  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.654   3.375  -2.781  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.640   2.187   0.641  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.371   2.032  -1.136  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.907   0.058  -1.087  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.383   0.145   0.974  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.254  -1.397   0.410  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.458  -0.494  -2.031  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.201   0.837  -1.119  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.647  -2.916  -1.495  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.913  -2.256   1.602  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.749   2.348   2.054  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.777   1.445   0.370  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.785   0.714   1.915  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.214   0.887   0.876  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.832  -3.193   1.554  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.121  -3.663   1.810  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.813  -3.913   0.195  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7   20   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   19
CONECT   10   11   11   35
CONECT   11   12
CONECT   12   13   19   19
CONECT   13   14   15   15
CONECT   14   36
CONECT   15   16
CONECT   16   17   17   18
CONECT   17   37
CONECT   18   19   38
CONECT   20   21   39   40
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   41   42   43
END

HMDB0061100
     RDKit          3D
6-oxo-famciclovir
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.3470    3.3503   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    2.5018   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.6215   -2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    2.6321   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    1.8437   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3744   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.3451    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -0.2127   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -0.9712   -0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -2.2622   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -2.6073   -0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -1.5363    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.3314    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -2.3369    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.1010    1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8999    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    2.0952    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.6738    0.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.5187   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.2551    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.0110    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.8888    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -3.2500    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.4494   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    3.0144   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    4.3661   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    3.3752   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.1873    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.0323   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.0581   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.1447    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.3971    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.4944   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8374   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.9164   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -2.2563    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    2.3476    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.4447    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.7136    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.8870    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -3.1933    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -3.6631    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -3.9135    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19  9  1  0
 19 12  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₉N₅O₅

Average Molecular Weight

337.3312

Monoisotopic Molecular Weight

337.138618743

IUPAC Name

2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)butyl acetate

Traditional Name

2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3H-purin-9-yl)butyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O

InChI Identifier

InChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)

InChI Key

KQURMIWGELPUHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Aminopyrimidine
Pyrimidone
Pyrimidine
Dicarboxylic acid or derivatives
N-substituted imidazole
Azole
Heteroaromatic compound
Vinylogous amide
Imidazole
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061100)
Liver (HMDB: HMDB0061100)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061100)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061100)

Cellular substructure

Cytoplasm (HMDB: HMDB0061100)

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
Water Solubility	0.81 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.79	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.25	ChemAxon
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.91 m³·mol⁻¹	ChemAxon
Polarizability	33.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	179.782	31661259
DarkChem	[M-H]-	177.309	31661259
DeepCCS	[M+H]+	165.259	30932474
DeepCCS	[M-H]-	162.901	30932474
DeepCCS	[M-2H]-	195.986	30932474
DeepCCS	[M+Na]+	171.352	30932474
AllCCS	[M+H]+	174.8	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	177.4	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	176.5	32859911
AllCCS	[M+HCOO]-	176.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-oxo-famciclovir	CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O	3796.8	Standard polar	33892256
6-oxo-famciclovir	CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O	2738.8	Standard non polar	33892256
6-oxo-famciclovir	CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O	3014.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-oxo-famciclovir,1TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N)N=C2O[Si](C)(C)C)COC(C)=O	2785.0	Semi standard non polar	33892256
6-oxo-famciclovir,1TMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N)N=C2O)COC(C)=O	2920.0	Semi standard non polar	33892256
6-oxo-famciclovir,1TMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C)N=C2O)COC(C)=O	2784.6	Semi standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)COC(C)=O	2705.4	Semi standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)COC(C)=O	2884.3	Standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)COC(C)=O	4487.6	Standard polar	33892256
6-oxo-famciclovir,2TMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N)N=C2O[Si](C)(C)C)COC(C)=O	2836.2	Semi standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N)N=C2O[Si](C)(C)C)COC(C)=O	2783.3	Standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N)N=C2O[Si](C)(C)C)COC(C)=O	4503.3	Standard polar	33892256
6-oxo-famciclovir,2TMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C2O)COC(C)=O	2876.7	Semi standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C2O)COC(C)=O	2859.3	Standard non polar	33892256
6-oxo-famciclovir,2TMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C2O)COC(C)=O	4274.4	Standard polar	33892256
6-oxo-famciclovir,3TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)COC(C)=O	2825.1	Semi standard non polar	33892256
6-oxo-famciclovir,3TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)COC(C)=O	2851.4	Standard non polar	33892256
6-oxo-famciclovir,3TMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)COC(C)=O	4027.2	Standard polar	33892256
6-oxo-famciclovir,1TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	2943.3	Semi standard non polar	33892256
6-oxo-famciclovir,1TBDMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2O)COC(C)=O	3077.0	Semi standard non polar	33892256
6-oxo-famciclovir,1TBDMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N=C2O)COC(C)=O	3026.8	Semi standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	3103.3	Semi standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	3292.6	Standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	4394.7	Standard polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	3140.1	Semi standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	3181.2	Standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #2	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	4375.8	Standard polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C2O)COC(C)=O	3237.0	Semi standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C2O)COC(C)=O	3264.9	Standard non polar	33892256
6-oxo-famciclovir,2TBDMS,isomer #3	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C2O)COC(C)=O	4148.4	Standard polar	33892256
6-oxo-famciclovir,3TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	3317.9	Semi standard non polar	33892256
6-oxo-famciclovir,3TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	3423.3	Standard non polar	33892256
6-oxo-famciclovir,3TBDMS,isomer #1	CC(=O)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)COC(C)=O	4013.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-oxo-famciclovir GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-9881000000-7b9ac30f11371010ebdb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-oxo-famciclovir GC-MS (1 TMS) - 70eV, Positive	splash10-0fdo-8149000000-28c0e149facf37e1f9d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-oxo-famciclovir 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 - 6-oxo-famciclovir 10V, Positive-QTOF	splash10-002r-0079000000-d92c38520a4531bff2c9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 20V, Positive-QTOF	splash10-0fb9-0961000000-432457b11ec0e8d5d92d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 40V, Positive-QTOF	splash10-0w4i-1920000000-d93419f4384fe5413ea5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 10V, Negative-QTOF	splash10-000l-4019000000-78cc30d6fa88605159e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 20V, Negative-QTOF	splash10-0pb9-8922000000-f09fc841b532c140b35a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 40V, Negative-QTOF	splash10-0a4l-7900000000-23f1ad945928a2e9605d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 10V, Negative-QTOF	splash10-0a4i-9010000000-efc38afcf07ef2fd5740	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 20V, Negative-QTOF	splash10-0a4i-9020000000-ee89bc0a745d3ae6fa11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 40V, Negative-QTOF	splash10-0a4l-9420000000-384a9022a2c79bb13435	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 10V, Positive-QTOF	splash10-000i-0009000000-67c62c1a10129159e20f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 20V, Positive-QTOF	splash10-0079-0249000000-a6ca87bb64f15b30dfd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-oxo-famciclovir 40V, Positive-QTOF	splash10-0udi-0930000000-740ad3c85b5df3b37872	2021-09-22	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

Not Available

Name	SMPDB/PathBank	KEGG

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11724611

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 6-oxo-famciclovir (HMDB0061100)

MOL for HMDB0061100 (6-oxo-famciclovir)

3D MOL for HMDB0061100 (6-oxo-famciclovir)

3D SDF for HMDB0061100 (6-oxo-famciclovir)

3D-SDF for HMDB0061100 (6-oxo-famciclovir)

PDB for HMDB0061100 (6-oxo-famciclovir)

3D PDB for HMDB0061100 (6-oxo-famciclovir)

SMILES for HMDB0061100 (6-oxo-famciclovir)

INCHI for HMDB0061100 (6-oxo-famciclovir)

Structure for HMDB0061100 (6-oxo-famciclovir)

3D Structure for HMDB0061100 (6-oxo-famciclovir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra