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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:19:52 UTC

Update Date

2021-09-26 22:56:57 UTC

HMDB ID

HMDB0247325

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-5-iodo-6-phenyl-4-pyrimidinone

Description

2-Amino-5-iodo-6-phenyl-4-pyrimidinone belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a small amount of articles have been published on 2-Amino-5-iodo-6-phenyl-4-pyrimidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-5-iodo-6-phenyl-4-pyrimidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 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


  Mrv1652309112102202D          

 15 16  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247325

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=C(I)C(=O)N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8IN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

> <INCHI_KEY>
JBQRDRKWCBEQKP-UHFFFAOYSA-N

> <FORMULA>
C10H8IN3O

> <MOLECULAR_WEIGHT>
313.098

> <EXACT_MASS>
312.97121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
24.098361509414506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-iodo-6-phenyl-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4981271713333335

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1676474175436695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6754039705593576

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
67.1806

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-iodo-6-phenyl-3H-pyrimidin-4-one

> <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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   15  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   13                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₈IN₃O

Average Molecular Weight

313.098

Monoisotopic Molecular Weight

312.97121

IUPAC Name

2-amino-5-iodo-6-phenyl-3,4-dihydropyrimidin-4-one

Traditional Name

2-amino-5-iodo-6-phenyl-3H-pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

NC1=NC(=C(I)C(=O)N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H8IN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

InChI Key

JBQRDRKWCBEQKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
5-phenylpyrimidine
Aminopyrimidine
Halopyrimidine
Pyrimidone
Benzenoid
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.61	ALOGPS
logP	1.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.18 m³·mol⁻¹	ChemAxon
Polarizability	24.1 Å³	ChemAxon
Number of Rings	2	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]+	160.02	30932474
DeepCCS	[M-H]-	157.662	30932474
DeepCCS	[M-2H]-	190.824	30932474
DeepCCS	[M+Na]+	166.113	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2364 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	970.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.6 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	409.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	209.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	727.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	297.2 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	897.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.8 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	124.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5-iodo-6-phenyl-4-pyrimidinone	NC1=NC(=C(I)C(=O)N1)C1=CC=CC=C1	3280.8	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone	NC1=NC(=C(I)C(=O)N1)C1=CC=CC=C1	2236.9	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone	NC1=NC(=C(I)C(=O)N1)C1=CC=CC=C1	2643.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TMS,isomer #1	C[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1	2274.8	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TMS,isomer #1	C[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1	2315.2	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TMS,isomer #1	C[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1	2839.7	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TMS,isomer #2	C[Si](C)(C)N1C(N)=NC(C2=CC=CC=C2)=C(I)C1=O	2264.8	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TMS,isomer #2	C[Si](C)(C)N1C(N)=NC(C2=CC=CC=C2)=C(I)C1=O	2302.4	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TMS,isomer #2	C[Si](C)(C)N1C(N)=NC(C2=CC=CC=C2)=C(I)C1=O	3005.7	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TMS,isomer #1	C[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1)[Si](C)(C)C	2190.7	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TMS,isomer #1	C[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1)[Si](C)(C)C	2408.0	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TMS,isomer #1	C[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1)[Si](C)(C)C	2673.0	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TMS,isomer #2	C[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C	2263.3	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TMS,isomer #2	C[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C	2304.3	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TMS,isomer #2	C[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C	2639.6	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,3TMS,isomer #1	C[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2304.0	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,3TMS,isomer #1	C[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2420.8	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,3TMS,isomer #1	C[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2478.0	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1	2465.1	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1	2560.2	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1	2909.5	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(N)=NC(C2=CC=CC=C2)=C(I)C1=O	2511.1	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(N)=NC(C2=CC=CC=C2)=C(I)C1=O	2503.9	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(N)=NC(C2=CC=CC=C2)=C(I)C1=O	3016.6	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2620.9	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2780.2	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2799.4	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C(C)(C)C	2685.8	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C(C)(C)C	2722.4	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C(C)(C)C	2793.3	Standard polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2890.6	Semi standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.4	Standard non polar	33892256
2-Amino-5-iodo-6-phenyl-4-pyrimidinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(C2=CC=CC=C2)=C(I)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2772.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0395000000-1c563eaf6606305f3a03	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 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 - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 10V, Positive-QTOF	splash10-03di-0009000000-f891a31a68d470025d3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 20V, Positive-QTOF	splash10-03di-0039000000-0ecfb86c6a0177e2a1e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 40V, Positive-QTOF	splash10-0006-0290000000-cfb91c1ac1ef9cc75e61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 10V, Negative-QTOF	splash10-03di-0009000000-e86ae4d8210b3caabe07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 20V, Negative-QTOF	splash10-0400-1097000000-5f0609408c352904e7fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-iodo-6-phenyl-4-pyrimidinone 40V, Negative-QTOF	splash10-0006-4790000000-561559fe91d73766b240	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

112266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126314

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 2-Amino-5-iodo-6-phenyl-4-pyrimidinone (HMDB0247325)

MOL for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

3D MOL for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

3D SDF for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

3D-SDF for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

PDB for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

3D PDB for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

SMILES for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

INCHI for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

Structure for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

3D Structure for HMDB0247325 (2-Amino-5-iodo-6-phenyl-4-pyrimidinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra