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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:18 UTC

Update Date

2021-09-26 22:52:45 UTC

HMDB ID

HMDB0244787

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine

Description

9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine, also known as 6-amino-9-(tetrahydro-2-furyl)-9H-purine or 9-(tetrahydro-2-furyl)-adenine, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(tetrahydrofuran-2-yl)-9h-purin-6-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 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


  Mrv1533004241523532D          

 15 17  0  0  0  0            999 V2000
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244787

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)

> <INCHI_KEY>
UKHMZCMKHPHFOT-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O

> <MOLECULAR_WEIGHT>
205.221

> <EXACT_MASS>
205.096359994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62879607306178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(oxolan-2-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.14866189833333318

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54017377192074

> <JCHEM_PKA_STRONGEST_BASIC>
5.0016725282842245

> <JCHEM_POLAR_SURFACE_AREA>
78.85

> <JCHEM_REFRACTIVITY>
54.9285

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(oxolan-2-yl)purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0244787
HETATM    1  N1  UNL     1      -4.530  -0.109   0.020  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.364   0.695   0.105  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.367   1.991   0.428  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.210   2.710   0.494  1.00  0.00           C  
HETATM    5  N3  UNL     1      -1.023   2.128   0.233  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.960   0.806  -0.102  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.138   0.105  -0.161  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.816  -1.154  -0.506  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.471  -1.217  -0.653  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.058  -0.017  -0.406  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.464   0.294  -0.467  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.248  -0.435   0.599  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.493  -0.846  -0.177  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.894  -1.036  -1.560  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.044   0.030  -1.678  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.103  -0.198  -0.843  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.830  -0.638   0.863  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.321   3.742   0.761  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.019  -2.148  -0.933  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.600   1.393  -0.244  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.474   0.172   1.478  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.678  -1.367   0.837  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.227  -0.018  -0.143  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.888  -1.811   0.148  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.662  -1.050  -2.343  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.384  -2.022  -1.550  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   15   20
CONECT   12   13   21   22
CONECT   13   14   23   24
CONECT   14   15   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Amino-9-(tetrahydro-2-furyl)-9H-purine	ChEBI
9-(Tetrahydro-2-furanyl)-9H-purin-6-amine	ChEBI
9-(Tetrahydro-2-furyl)-adenine	ChEBI
SQ 22,536	ChEBI
SQ 22536	ChEBI
SQ-22536	ChEBI
SQ22536	ChEBI

Chemical Formula

C₉H₁₁N₅O

Average Molecular Weight

205.221

Monoisotopic Molecular Weight

205.096359994

IUPAC Name

9-(oxolan-2-yl)-9H-purin-6-amine

Traditional Name

9-(oxolan-2-yl)purin-6-amine

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1CCCO1

InChI Identifier

InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)

InChI Key

UKHMZCMKHPHFOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.11	ALOGPS
logP	0.15	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	18.54	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.85 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.93 m³·mol⁻¹	ChemAxon
Polarizability	20.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.698	30932474
DeepCCS	[M-H]-	138.313	30932474
DeepCCS	[M-2H]-	173.524	30932474
DeepCCS	[M+Na]+	148.185	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.9314 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1760.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	314.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	365.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	769.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	281.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	830.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine	NC1=NC=NC2=C1N=CN2C1CCCO1	2716.6	Standard polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine	NC1=NC=NC2=C1N=CN2C1CCCO1	2034.6	Standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine	NC1=NC=NC2=C1N=CN2C1CCCO1	2062.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1	2208.4	Semi standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1	2099.5	Standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1	3429.7	Standard polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C	2203.8	Semi standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C	2243.4	Standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C	3070.9	Standard polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1	2404.8	Semi standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1	2348.3	Standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1	3507.6	Standard polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C(C)(C)C	2587.2	Semi standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C(C)(C)C	2745.3	Standard non polar	33892256
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C(C)(C)C	3126.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4900000000-c0a3048e9da336a20503	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 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 - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 10V, Positive-QTOF	splash10-000i-0910000000-dd8586a89d7f56b646db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 20V, Positive-QTOF	splash10-000i-0900000000-c1ee2199364d0258bae1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 40V, Positive-QTOF	splash10-066r-1900000000-d141bad88902442a1fdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 10V, Negative-QTOF	splash10-001i-0930000000-71390610006383c1056d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 20V, Negative-QTOF	splash10-001i-0900000000-4cd2fdaab056e0237b7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 40V, Negative-QTOF	splash10-053r-1900000000-903cdd0be2b68cf7a192	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90232

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 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine (HMDB0244787)

MOL for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

3D MOL for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

3D SDF for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

3D-SDF for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

PDB for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

3D PDB for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

SMILES for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

INCHI for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

Structure for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

3D Structure for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra