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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-03 10:41:49 UTC

Update Date

2023-02-21 17:17:32 UTC

HMDB ID

HMDB0011657

Secondary Accession Numbers

HMDB11657

Metabolite Identification

Common Name

2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine

Description

2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine is a methylated derivative of 2,6-Diamino-4-hydroxy-5-N-formamidopyrimidine or FapyGua. It is produced by DNA-formamidopyrimidine glycosylase (EC 3.2.2.23). This enzyme catalyzes the hydrolysis of DNA containing ring-opened 7-methylguanine residues, releasing 2,6-diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine. More specifically, this enzyme catalyzes the removal of oxidized purine bases by cleaving the N-C1' glycosidic bond between the oxidized purine and the deoxyribose sugar. The reaction involves the formation of a covalent enzyme substrate intermediate. Release of the enzyme and free base by a beta-elimination or a beta, gamma-elimination mechanism results in the cleavage of the DNA backbone 3' of the apurinic (AP) site. The presence of this compound in urine is indicative of oxidative damage to DNA (oxidized purine base lesions).

Structure

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


  Mrv0541 02241201492D          

 13 13  0  0  0  0            999 V2000
   11.0895   -8.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0904   -8.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812   -7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482   -8.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8054   -7.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196   -8.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2345   -7.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353   -6.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5212   -6.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8062   -6.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921   -6.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9503   -6.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187   -8.9515    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
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011657

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C=O)C1=C(N)N=C(N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)

> <INCHI_KEY>
CGWDNAFNQOBSCK-UHFFFAOYSA-N

> <FORMULA>
C6H9N5O2

> <MOLECULAR_WEIGHT>
183.168

> <EXACT_MASS>
183.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.806500751601792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.9909029636666666

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72710197379925

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.964601853385282

> <JCHEM_PKA_STRONGEST_BASIC>
2.8575209305124063

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
48.165400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.700 -16.696   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      20.702 -15.167   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      19.378 -14.401   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.197 -15.081   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      22.037 -14.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.370 -15.169   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      24.704 -14.401   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      24.706 -12.861   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      23.373 -12.090   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      22.038 -12.858   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      20.705 -12.087   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      26.041 -12.092   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      23.368 -16.709   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine	ChEBI
2,6-diamino-4-Hydroxy- 5- formamidopyrimidine	HMDB
Me-fapygua	HMDB
N-(2,4-diamino-1,6-dihydro-6-oxo-5-Pyrimidinyl)-N-methyl-formamide	HMDB
N5-Methyl-N5-formyl-2,5,6-triamino-4-hydroxypyrimidine	HMDB
MFTAHP	MeSH, HMDB
N(5)-Methyl-N(5)-formyl-2,5,6-triamino-4-hydroxypyrimidine	MeSH, HMDB
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine	MeSH

Chemical Formula

C₆H₉N₅O₂

Average Molecular Weight

183.168

Monoisotopic Molecular Weight

183.075624557

IUPAC Name

N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

Traditional Name

N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

CAS Registry Number

77440-13-2

SMILES

CN(C=O)C1=C(N)N=C(N)N=C1O

InChI Identifier

InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)

InChI Key

CGWDNAFNQOBSCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. 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

Hydroxypyrimidines

Alternative Parents

Substituents

Aminopyrimidine
Hydroxypyrimidine
Hydropyrimidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

hydroxypyrimidine (CHEBI:28643 )
aminopyrimidine (CHEBI:28643 )
formamidopyrimidine (CHEBI:28643 )

Ontology

Not Available

Endogenous (HMDB: HMDB0011657)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.3 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-0.99	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	2.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.17 m³·mol⁻¹	ChemAxon
Polarizability	16.81 Å³	ChemAxon
Number of Rings	1	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]+	138.336	31661259
DarkChem	[M-H]-	137.731	31661259
DeepCCS	[M+H]+	141.267	30932474
DeepCCS	[M-H]-	138.907	30932474
DeepCCS	[M-2H]-	174.249	30932474
DeepCCS	[M+Na]+	149.264	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	136.1	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	136.5	32859911
AllCCS	[M+Na-2H]-	137.4	32859911
AllCCS	[M+HCOO]-	138.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine	CN(C=O)C1=C(N)N=C(N)N=C1O	2824.6	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine	CN(C=O)C1=C(N)N=C(N)N=C1O	1907.8	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine	CN(C=O)C1=C(N)N=C(N)N=C1O	1919.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,1TMS,isomer #1	CN(C=O)C1=C(N)N=C(N)N=C1O[Si](C)(C)C	2034.7	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,1TMS,isomer #2	CN(C=O)C1=C(O)N=C(N)N=C1N[Si](C)(C)C	2099.2	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,1TMS,isomer #3	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C)N=C1O	2053.5	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N)N=C1O[Si](C)(C)C	2050.1	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N)N=C1O[Si](C)(C)C	2097.3	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N)N=C1O[Si](C)(C)C	3060.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #2	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C)N=C1O[Si](C)(C)C	2016.4	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #2	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C)N=C1O[Si](C)(C)C	2023.3	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #2	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C)N=C1O[Si](C)(C)C	3147.1	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #3	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C	2061.8	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #3	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C	2136.3	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #3	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C	3056.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #4	CN(C=O)C1=C(O)N=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	2047.2	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #4	CN(C=O)C1=C(O)N=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	2152.3	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #4	CN(C=O)C1=C(O)N=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	3084.8	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #5	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O	2052.4	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #5	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O	2075.3	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TMS,isomer #5	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O	3165.0	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)N=C1O[Si](C)(C)C	2033.6	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)N=C1O[Si](C)(C)C	2120.9	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)N=C1O[Si](C)(C)C	2935.3	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #2	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	2070.4	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #2	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	2183.3	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #2	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	2899.1	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #3	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O[Si](C)(C)C	2082.0	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #3	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O[Si](C)(C)C	2100.2	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #3	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O[Si](C)(C)C	2948.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #4	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C	2098.4	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #4	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C	2176.4	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #4	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C	2761.9	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #5	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2078.8	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #5	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2198.1	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TMS,isomer #5	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2751.7	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2124.1	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2191.6	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2651.1	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #2	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O[Si](C)(C)C	2135.6	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #2	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O[Si](C)(C)C	2196.2	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #2	CN(C=O)C1=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1O[Si](C)(C)C	2619.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #3	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2156.3	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #3	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2307.9	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TMS,isomer #3	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2526.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,5TMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2259.6	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,5TMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2302.1	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,5TMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2403.9	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,1TBDMS,isomer #1	CN(C=O)C1=C(N)N=C(N)N=C1O[Si](C)(C)C(C)(C)C	2278.3	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,1TBDMS,isomer #2	CN(C=O)C1=C(O)N=C(N)N=C1N[Si](C)(C)C(C)(C)C	2365.6	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,1TBDMS,isomer #3	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C(C)(C)C)N=C1O	2313.7	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N)N=C1O[Si](C)(C)C(C)(C)C	2482.2	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N)N=C1O[Si](C)(C)C(C)(C)C	2468.0	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N)N=C1O[Si](C)(C)C(C)(C)C	3082.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #2	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2468.4	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #2	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2391.4	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #2	CN(C=O)C1=C(N)N=C(N[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	3149.3	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #3	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	2550.8	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #3	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	2495.0	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #3	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	3046.9	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #4	CN(C=O)C1=C(O)N=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2512.4	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #4	CN(C=O)C1=C(O)N=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2561.0	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #4	CN(C=O)C1=C(O)N=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.6	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #5	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O	2529.9	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #5	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O	2476.8	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,2TBDMS,isomer #5	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O	3109.6	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2690.3	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2713.6	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #1	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	3035.1	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #2	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2658.9	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #2	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2767.1	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #2	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.4	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #3	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2671.6	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #3	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2696.9	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #3	CN(C=O)C1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	3018.7	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #4	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	2714.9	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #4	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	2770.4	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #4	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	2908.1	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #5	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.1	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #5	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2801.5	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,3TBDMS,isomer #5	CN(C=O)C1=C(O)N=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.9	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.5	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.1	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.8	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #2	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2883.2	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #2	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2968.2	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #2	CN(C=O)C1=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1O[Si](C)(C)C(C)(C)C	2927.3	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #3	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.2	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #3	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.8	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,4TBDMS,isomer #3	CN(C=O)C1=C(O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2848.8	Standard polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,5TBDMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.2	Semi standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,5TBDMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.9	Standard non polar	33892256
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine,5TBDMS,isomer #1	CN(C=O)C1=C(O[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2830.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kai-2900000000-a67d7f80d254667fa8ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine GC-MS (1 TMS) - 70eV, Positive	splash10-0itd-1390000000-7af95ca919277dda70d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 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 - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 10V, Positive-QTOF	splash10-053r-0900000000-161782a982bd9e0f746b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 20V, Positive-QTOF	splash10-0a59-0900000000-8aabbbca1867aa5ee470	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 40V, Positive-QTOF	splash10-000i-9200000000-79543490b30fc623afa9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 10V, Negative-QTOF	splash10-001i-0900000000-1a59e57626ce37c5638e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 20V, Negative-QTOF	splash10-0w29-2900000000-e8832d2c064b26923301	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 40V, Negative-QTOF	splash10-0006-9300000000-78862d713f4e4a809290	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 10V, Positive-QTOF	splash10-053r-0900000000-7cddc5f02d68b5f58fe5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 20V, Positive-QTOF	splash10-0540-0900000000-1299b98119aa35f053c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 40V, Positive-QTOF	splash10-007d-9200000000-3b5b503fd38c06191869	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 10V, Negative-QTOF	splash10-001i-0900000000-c5ca8ed84c0281e2cfb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 20V, Negative-QTOF	splash10-0gw0-3900000000-4ce1f6206fd7400e51ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 40V, Negative-QTOF	splash10-0006-9200000000-afeccf534860ddaa88be	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB028348

KNApSAcK ID

Not Available

Chemspider ID

113157

KEGG Compound ID

C04744

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127546

PDB ID

Not Available

ChEBI ID

28643

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine (HMDB0011657)

MOL for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

3D MOL for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

3D SDF for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

3D-SDF for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

PDB for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

3D PDB for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

SMILES for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

INCHI for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

Structure for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

3D Structure for HMDB0011657 (2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra