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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:10 UTC

HMDB ID

HMDB0000786

Secondary Accession Numbers

HMDB00786

Metabolite Identification

Common Name

Oxypurinol

Description

Oxypurinol, also known as oxoallopurinol or alloxanthine, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Oxypurinol is found, on average, in the highest concentration within beer. This could make oxypurinol a potential biomarker for the consumption of these foods. Oxypurinol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Oxypurinol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Oxipurinol	ChEBI
Oxoallopurinol	ChEBI
1H,3H,9H-Alloxanthine	HMDB
1H-Pyrazolo[3,4-D]pyrimidin-4,6-diol	HMDB
4,6-Dihydroxypyrazolo[3,4-D]pyrimidine	HMDB
Alloxanthine	HMDB

Chemical Formula

C₅H₄N₄O₂

Average Molecular Weight

152.1109

Monoisotopic Molecular Weight

152.033425392

IUPAC Name

1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione

Traditional Name

oxypurinol

CAS Registry Number

2465-59-0

SMILES

O=C1NC(=O)C2=CNNC2=N1

InChI Identifier

InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

InChI Key

HXNFUBHNUDHIGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
Pyrazolopyrimidine
Pyrazolo[3,4-d]pyrimidine
Alkaloid or derivatives
Pyrimidone
Pyrimidine
Azole
Pyrazole
Vinylogous amide
Heteroaromatic compound
Lactam
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyrazolopyrimidine (CHEBI:28315 )
C40 isoprenoids (tetraterpenes) (C07599 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 838831)

Excreta

Biofluid or Excreta

Urine (PMID: 24023812)

Cellular substructure

Cytoplasm (HMDB: HMDB0000786)

Source

Exogenous

Exogenous (HMDB: HMDB0000786)

Food

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Endogenous

Endogenous (HMDB: HMDB0000786)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0000786)

Biological role

Drug metabolite (HMDB: HMDB0000786)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	120.103	30932474
[M+H]+	MetCCS_train_pos	126.688	30932474
[M-H]-	Not Available	120.103	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000331
[M+H]+	Not Available	126.651	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000331

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.58 g/L	ALOGPS
logP	-2	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	6.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.35 m³·mol⁻¹	ChemAxon
Polarizability	12.6 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]+	131.378	31661259
DarkChem	[M-H]-	130.715	31661259
AllCCS	[M+H]+	132.175	32859911
AllCCS	[M-H]-	125.496	32859911
DeepCCS	[M+H]+	127.173	30932474
DeepCCS	[M-H]-	123.308	30932474
DeepCCS	[M-2H]-	160.879	30932474
DeepCCS	[M+Na]+	136.244	30932474
AllCCS	[M+H]+	132.2	32859911
AllCCS	[M+H-H2O]+	127.5	32859911
AllCCS	[M+NH4]+	136.5	32859911
AllCCS	[M+Na]+	137.8	32859911
AllCCS	[M-H]-	125.5	32859911
AllCCS	[M+Na-2H]-	126.4	32859911
AllCCS	[M+HCOO]-	127.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxypurinol	O=C1NC(=O)C2=CNNC2=N1	2783.7	Standard polar	33892256
Oxypurinol	O=C1NC(=O)C2=CNNC2=N1	1135.5	Standard non polar	33892256
Oxypurinol	O=C1NC(=O)C2=CNNC2=N1	2174.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxypurinol,1TMS,isomer #1	C[Si](C)(C)N1C(=O)N=C2[NH][NH]C=C2C1=O	1893.3	Semi standard non polar	33892256
Oxypurinol,1TMS,isomer #1	C[Si](C)(C)N1C(=O)N=C2[NH][NH]C=C2C1=O	2130.9	Standard non polar	33892256
Oxypurinol,1TMS,isomer #1	C[Si](C)(C)N1C(=O)N=C2[NH][NH]C=C2C1=O	2831.3	Standard polar	33892256
Oxypurinol,1TMS,isomer #2	C[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)[NH]1	1893.3	Semi standard non polar	33892256
Oxypurinol,1TMS,isomer #2	C[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)[NH]1	2002.8	Standard non polar	33892256
Oxypurinol,1TMS,isomer #2	C[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)[NH]1	2722.0	Standard polar	33892256
Oxypurinol,1TMS,isomer #3	C[Si](C)(C)N1[NH]C=C2C1=NC(=O)[NH]C2=O	1735.2	Semi standard non polar	33892256
Oxypurinol,1TMS,isomer #3	C[Si](C)(C)N1[NH]C=C2C1=NC(=O)[NH]C2=O	1971.0	Standard non polar	33892256
Oxypurinol,1TMS,isomer #3	C[Si](C)(C)N1[NH]C=C2C1=NC(=O)[NH]C2=O	2761.0	Standard polar	33892256
Oxypurinol,2TMS,isomer #1	C[Si](C)(C)N1[NH]C=C2C1=NC(=O)N([Si](C)(C)C)C2=O	1834.6	Semi standard non polar	33892256
Oxypurinol,2TMS,isomer #1	C[Si](C)(C)N1[NH]C=C2C1=NC(=O)N([Si](C)(C)C)C2=O	2065.0	Standard non polar	33892256
Oxypurinol,2TMS,isomer #1	C[Si](C)(C)N1[NH]C=C2C1=NC(=O)N([Si](C)(C)C)C2=O	2486.2	Standard polar	33892256
Oxypurinol,2TMS,isomer #2	C[Si](C)(C)N1C=C2C(=NC(=O)N([Si](C)(C)C)C2=O)[NH]1	1963.8	Semi standard non polar	33892256
Oxypurinol,2TMS,isomer #2	C[Si](C)(C)N1C=C2C(=NC(=O)N([Si](C)(C)C)C2=O)[NH]1	2120.7	Standard non polar	33892256
Oxypurinol,2TMS,isomer #2	C[Si](C)(C)N1C=C2C(=NC(=O)N([Si](C)(C)C)C2=O)[NH]1	2477.1	Standard polar	33892256
Oxypurinol,2TMS,isomer #3	C[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)N1[Si](C)(C)C	1886.3	Semi standard non polar	33892256
Oxypurinol,2TMS,isomer #3	C[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)N1[Si](C)(C)C	2139.3	Standard non polar	33892256
Oxypurinol,2TMS,isomer #3	C[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)N1[Si](C)(C)C	2546.0	Standard polar	33892256
Oxypurinol,3TMS,isomer #1	C[Si](C)(C)N1C(=O)N=C2C(=CN([Si](C)(C)C)N2[Si](C)(C)C)C1=O	1970.4	Semi standard non polar	33892256
Oxypurinol,3TMS,isomer #1	C[Si](C)(C)N1C(=O)N=C2C(=CN([Si](C)(C)C)N2[Si](C)(C)C)C1=O	2155.8	Standard non polar	33892256
Oxypurinol,3TMS,isomer #1	C[Si](C)(C)N1C(=O)N=C2C(=CN([Si](C)(C)C)N2[Si](C)(C)C)C1=O	2306.6	Standard polar	33892256
Oxypurinol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH][NH]C=C2C1=O	2113.3	Semi standard non polar	33892256
Oxypurinol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH][NH]C=C2C1=O	2331.9	Standard non polar	33892256
Oxypurinol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH][NH]C=C2C1=O	2827.8	Standard polar	33892256
Oxypurinol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)[NH]1	2132.1	Semi standard non polar	33892256
Oxypurinol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)[NH]1	2228.5	Standard non polar	33892256
Oxypurinol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)[NH]1	2767.6	Standard polar	33892256
Oxypurinol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C=C2C1=NC(=O)[NH]C2=O	2005.5	Semi standard non polar	33892256
Oxypurinol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C=C2C1=NC(=O)[NH]C2=O	2203.0	Standard non polar	33892256
Oxypurinol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C=C2C1=NC(=O)[NH]C2=O	2752.1	Standard polar	33892256
Oxypurinol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1[NH]C=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2273.1	Semi standard non polar	33892256
Oxypurinol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1[NH]C=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2444.2	Standard non polar	33892256
Oxypurinol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1[NH]C=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2506.9	Standard polar	33892256
Oxypurinol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[NH]1	2348.9	Semi standard non polar	33892256
Oxypurinol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[NH]1	2504.2	Standard non polar	33892256
Oxypurinol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[NH]1	2532.1	Standard polar	33892256
Oxypurinol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2273.4	Semi standard non polar	33892256
Oxypurinol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2573.8	Standard non polar	33892256
Oxypurinol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C2C(=NC(=O)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2557.5	Standard polar	33892256
Oxypurinol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N=C2C(=CN([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)C1=O	2511.4	Semi standard non polar	33892256
Oxypurinol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N=C2C(=CN([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)C1=O	2741.5	Standard non polar	33892256
Oxypurinol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N=C2C(=CN([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)C1=O	2518.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxypurinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zn9-4900000000-837f8f7de41a018a7868	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxypurinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxypurinol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0w29-4900000000-2b2a5e7237cb7a9dd60e	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0ab9-9700000000-8017eefe2f766f6a3382	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0690-9100000000-b997025b96b7398143d2	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-0f79-0900000000-3de88a143c5683886f8d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-0udi-0900000000-cbc9adb0643d1712be57	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol LC-ESI-QTOF , negative-QTOF	splash10-0udi-0900000000-cbc9adb0643d1712be57	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol LC-ESI-QTOF , positive-QTOF	splash10-0f79-0900000000-3de88a143c5683886f8d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 30V, Negative-QTOF	splash10-0006-9000000000-3ce669d763865167a402	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 20V, Negative-QTOF	splash10-0006-9300000000-e36d8a77fa2e2a31b543	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 40V, Negative-QTOF	splash10-0006-9000000000-275c9502306d49a7f887	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 40V, Positive-QTOF	splash10-0udi-9000000000-f55bc1d37afe8f28c354	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 30V, Positive-QTOF	splash10-0udr-9700000000-bd486884d4915c23b1a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 90V, Negative-QTOF	splash10-066r-9700000000-c8f39d076fdf79f2bd28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 10V, Negative-QTOF	splash10-0udi-2900000000-c55a17ac9c4a712652a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 0V, Positive-QTOF	splash10-0udi-0900000000-048462704a3cd891924f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 45V, Negative-QTOF	splash10-0udi-0900000000-09b723a1bae058dd1de6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 10V, Positive-QTOF	splash10-0udr-0900000000-7b5346a657416f2ca8aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 30V, Positive-QTOF	splash10-0udi-9000000000-514523b07285f885cc27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxypurinol 75V, Negative-QTOF	splash10-0zfr-2900000000-6b3927234159e81b70b7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypurinol 10V, Positive-QTOF	splash10-0udi-0900000000-ca8f6a9e71c7b2514f30	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypurinol 20V, Positive-QTOF	splash10-0udi-0900000000-2f457108cc7fec852751	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypurinol 40V, Positive-QTOF	splash10-000i-5900000000-9d5c31601c46aa2e8eb6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypurinol 10V, Negative-QTOF	splash10-0udi-2900000000-a2f008eef4b535546f4f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypurinol 20V, Negative-QTOF	splash10-0udl-7900000000-03e71b25e9d15486d84e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypurinol 40V, Negative-QTOF	splash10-0006-9100000000-c14d58288520ea2b7642	2017-07-26	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
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	50.0 (0.5-100.0) uM	Adult (>18 years old)	Both	Normal	838831	details
Urine	Detected and Quantified	19-37 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	31506554	details
Urine	Detected and Quantified	13.3 (5.1-29.3) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	3.29 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	Shaykhutdinov RA,...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB05262

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxypurinol

METLIN ID

5752

PubChem Compound

4644

PDB ID

Not Available

ChEBI ID

28315

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Boudet Nadege; Knochel Paul Chemo- and regioselective functionalization of uracil derivatives. Applications to the synthesis of oxypurinol and emivirine. Organic letters (2006), 8(17), 3737-40.

Material Safety Data Sheet (MSDS)

Not Available

General References

Kojima T, Nishina T, Kitamura M, Hosoya T, Nishioka K: Biochemical studies on the purine metabolism of four cases with hereditary xanthinuria. Clin Chim Acta. 1984 Feb 28;137(2):189-98. [PubMed:6423323 ]
Authors unspecified: Oxipurinol: alloxanthine, Oxyprim, oxypurinol. Drugs R D. 2004;5(3):171-5. [PubMed:15139781 ]

Showing metabocard for Oxypurinol (HMDB0000786)

MOL for HMDB0000786 (Oxypurinol)

3D MOL for HMDB0000786 (Oxypurinol)

3D SDF for HMDB0000786 (Oxypurinol)

3D-SDF for HMDB0000786 (Oxypurinol)

PDB for HMDB0000786 (Oxypurinol)

3D PDB for HMDB0000786 (Oxypurinol)

SMILES for HMDB0000786 (Oxypurinol)

INCHI for HMDB0000786 (Oxypurinol)

Structure for HMDB0000786 (Oxypurinol)

3D Structure for HMDB0000786 (Oxypurinol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra