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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:26:45 UTC

Update Date

2021-09-26 22:57:08 UTC

HMDB ID

HMDB0247439

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Hydroxyacyclovir

Description

8-Hydroxyacyclovir 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. Based on a literature review very few articles have been published on 8-Hydroxyacyclovir. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-hydroxyacyclovir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Hydroxyacyclovir is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112102272D          

 17 18  0  0  0  0            999 V2000
    0.6776   -2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -2.8178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -3.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -4.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -1.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -1.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247439

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(NC(=O)N2COCCO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15)

> <INCHI_KEY>
PTSDSAPWOJZBNX-UHFFFAOYSA-N

> <FORMULA>
C8H11N5O4

> <MOLECULAR_WEIGHT>
241.207

> <EXACT_MASS>
241.081103854

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.472736279330896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2-hydroxyethoxy)methyl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-1.877665268

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.209482370624867

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.344628854463499

> <JCHEM_PKA_STRONGEST_BASIC>
0.5812878818838466

> <JCHEM_POLAR_SURFACE_AREA>
129.28

> <JCHEM_REFRACTIVITY>
64.8498

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2-hydroxyethoxy)methyl]-1,7-dihydropurine-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.265  -5.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.599  -6.030   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.932  -5.260   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.266  -6.030   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.600  -5.260   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.006  -5.886   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.037  -4.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.543  -5.062   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.574  -3.918   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      11.019  -6.527   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.989  -7.671   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.482  -7.351   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      10.465  -9.136   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       8.267  -3.408   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.761  -3.728   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.616  -2.698   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.069  -6.030   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11                                                            
CONECT   14    7   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15                                                            
CONECT   17    1                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0247439
HETATM    1  N1  UNL     1      -2.351   2.874   0.660  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.236   1.648  -0.045  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.181   0.834   0.157  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.028  -0.335  -0.486  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.006  -0.714  -1.398  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.668  -1.901  -1.926  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.494  -2.256  -1.349  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.167  -3.310  -1.570  1.00  0.00           O  
HETATM    9  N4  UNL     1      -0.112  -1.304  -0.478  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.088  -1.262   0.370  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.050  -0.631  -0.387  1.00  0.00           O  
HETATM   12  C6  UNL     1       3.294  -0.495   0.167  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.206   0.321   1.428  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.680   1.570   1.081  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.096   0.099  -1.624  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.000  -0.237  -2.459  1.00  0.00           O  
HETATM   17  N5  UNL     1      -3.159   1.251  -0.931  1.00  0.00           N  
HETATM   18  H1  UNL     1      -1.879   2.985   1.579  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.902   3.654   0.263  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.177  -2.469  -2.638  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.872  -0.629   1.271  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.389  -2.253   0.715  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.740  -1.500   0.360  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.931   0.051  -0.592  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.246   0.433   1.835  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.535  -0.134   2.156  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.072   1.807   0.211  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.980   1.904  -1.076  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   21   22
CONECT   11   12
CONECT   12   13   23   24
CONECT   13   14   25   26
CONECT   14   27
CONECT   15   16   16   17
CONECT   17   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₁N₅O₄

Average Molecular Weight

241.207

Monoisotopic Molecular Weight

241.081103854

IUPAC Name

2-amino-9-[(2-hydroxyethoxy)methyl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione

Traditional Name

2-amino-9-[(2-hydroxyethoxy)methyl]-1,7-dihydropurine-6,8-dione

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(NC(=O)N2COCCO)C(=O)N1

InChI Identifier

InChI=1S/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15)

InChI Key

PTSDSAPWOJZBNX-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
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Urea
Azacycle
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.85 m³·mol⁻¹	ChemAxon
Polarizability	22.47 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
DeepCCS	[M+H]+	151.972	30932474
DeepCCS	[M-H]-	149.614	30932474
DeepCCS	[M-2H]-	184.277	30932474
DeepCCS	[M+Na]+	159.752	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyacyclovir	NC1=NC2=C(NC(=O)N2COCCO)C(=O)N1	3662.5	Standard polar	33892256
8-Hydroxyacyclovir	NC1=NC2=C(NC(=O)N2COCCO)C(=O)N1	2317.4	Standard non polar	33892256
8-Hydroxyacyclovir	NC1=NC2=C(NC(=O)N2COCCO)C(=O)N1	2810.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyacyclovir,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C)C(=O)[NH]1	2329.2	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C)C(=O)[NH]1	2650.5	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C)C(=O)[NH]1	4044.8	Standard polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #2	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N)[NH]C2=O	2329.0	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #2	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N)[NH]C2=O	2547.3	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #2	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N)[NH]C2=O	3863.2	Standard polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #3	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N)N([Si](C)(C)C)C2=O	2353.8	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #3	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N)N([Si](C)(C)C)C2=O	2629.6	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #3	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N)N([Si](C)(C)C)C2=O	4052.6	Standard polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #4	C[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)[NH]1)[Si](C)(C)C	2293.0	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #4	C[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)[NH]1)[Si](C)(C)C	2705.7	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #4	C[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)[NH]1)[Si](C)(C)C	3861.2	Standard polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO	2372.4	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO	2571.8	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO	3884.2	Standard polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C	2391.5	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C	2724.2	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C	3893.1	Standard polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #7	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C(=O)N2COCCO	2407.5	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #7	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C(=O)N2COCCO	2559.2	Standard non polar	33892256
8-Hydroxyacyclovir,2TMS,isomer #7	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C(=O)N2COCCO	3946.7	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	2332.4	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	2720.4	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3515.9	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO[Si](C)(C)C	2374.5	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO[Si](C)(C)C	2559.6	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO[Si](C)(C)C	3561.1	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2398.0	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2703.0	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3587.1	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #4	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N)N([Si](C)(C)C)C2=O	2396.2	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #4	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N)N([Si](C)(C)C)C2=O	2593.5	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #4	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N)N([Si](C)(C)C)C2=O	3756.2	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO)[Si](C)(C)C	2418.8	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO)[Si](C)(C)C	2650.4	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(=O)N2COCCO)[Si](C)(C)C	3304.3	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #6	C[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2428.0	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #6	C[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2783.1	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #6	C[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3412.6	Standard polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO	2470.0	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO	2647.9	Standard non polar	33892256
8-Hydroxyacyclovir,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO	3466.2	Standard polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	2464.7	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	2659.8	Standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3048.6	Standard polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #2	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2457.1	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #2	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2784.0	Standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #2	C[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3141.6	Standard polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO[Si](C)(C)C	2505.7	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO[Si](C)(C)C	2628.1	Standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO[Si](C)(C)C	3206.0	Standard polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #4	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO)[Si](C)(C)C	2540.6	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #4	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO)[Si](C)(C)C	2752.0	Standard non polar	33892256
8-Hydroxyacyclovir,4TMS,isomer #4	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)N2COCCO)[Si](C)(C)C	3032.5	Standard polar	33892256
8-Hydroxyacyclovir,5TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2595.7	Semi standard non polar	33892256
8-Hydroxyacyclovir,5TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2738.7	Standard non polar	33892256
8-Hydroxyacyclovir,5TMS,isomer #1	C[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C)C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2825.3	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2724.8	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3066.6	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3918.5	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N)[NH]C2=O	2697.8	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N)[NH]C2=O	2951.2	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N)[NH]C2=O	3796.4	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	2761.7	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3073.5	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3940.2	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2662.2	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3080.3	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3729.0	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	2711.7	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	2964.9	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	3753.5	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C(C)(C)C	2784.4	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C(C)(C)C	3103.5	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C(C)(C)C	3742.4	Standard polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	2760.9	Semi standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	2969.2	Standard non polar	33892256
8-Hydroxyacyclovir,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	3815.3	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	2880.1	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3325.7	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3528.3	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO[Si](C)(C)C(C)(C)C	2944.9	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO[Si](C)(C)C(C)(C)C	3160.3	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO[Si](C)(C)C(C)(C)C	3584.1	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2993.9	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3310.4	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C(=O)N2COCCO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3573.3	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3008.2	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3205.2	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3726.5	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO)[Si](C)(C)C(C)(C)C	2941.0	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO)[Si](C)(C)C(C)(C)C	3217.2	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO)[Si](C)(C)C(C)(C)C	3372.8	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2969.1	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3354.0	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C(=O)N2COCCO)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.5	Standard polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	3022.1	Semi standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	3226.5	Standard non polar	33892256
8-Hydroxyacyclovir,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO	3472.7	Standard polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3158.7	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3425.9	Standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3312.5	Standard polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3199.9	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3560.4	Standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)[NH]C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3370.1	Standard polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO[Si](C)(C)C(C)(C)C	3254.5	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO[Si](C)(C)C(C)(C)C	3403.7	Standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO[Si](C)(C)C(C)(C)C	3417.1	Standard polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO)[Si](C)(C)C(C)(C)C	3279.8	Semi standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO)[Si](C)(C)C(C)(C)C	3468.6	Standard non polar	33892256
8-Hydroxyacyclovir,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N2COCCO)[Si](C)(C)C(C)(C)C	3284.8	Standard polar	33892256
8-Hydroxyacyclovir,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3496.5	Semi standard non polar	33892256
8-Hydroxyacyclovir,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3623.9	Standard non polar	33892256
8-Hydroxyacyclovir,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3245.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5920000000-0e7698c313678738b1a9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyacyclovir GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - 8-Hydroxyacyclovir 10V, Positive-QTOF	splash10-0006-0290000000-2051344e824e6434ba03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyacyclovir 20V, Positive-QTOF	splash10-0159-0900000000-320c491e23ff53d12930	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyacyclovir 40V, Positive-QTOF	splash10-0fb9-1900000000-10e5bb4d23cd97e90b0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyacyclovir 10V, Negative-QTOF	splash10-014i-0920000000-89044da826ea41e0e036	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyacyclovir 20V, Negative-QTOF	splash10-014j-0900000000-b5d5f5d3caf5de086c8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyacyclovir 40V, Negative-QTOF	splash10-00di-2900000000-07ea8f5a97a1b484eb9e	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133522

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-Hydroxyacyclovir (HMDB0247439)

MOL for HMDB0247439 (8-Hydroxyacyclovir)

3D MOL for HMDB0247439 (8-Hydroxyacyclovir)

3D SDF for HMDB0247439 (8-Hydroxyacyclovir)

3D-SDF for HMDB0247439 (8-Hydroxyacyclovir)

PDB for HMDB0247439 (8-Hydroxyacyclovir)

3D PDB for HMDB0247439 (8-Hydroxyacyclovir)

SMILES for HMDB0247439 (8-Hydroxyacyclovir)

INCHI for HMDB0247439 (8-Hydroxyacyclovir)

Structure for HMDB0247439 (8-Hydroxyacyclovir)

3D Structure for HMDB0247439 (8-Hydroxyacyclovir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra