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Showing metabocard for 2,4-Diamino-6-hydroxypyrimidine (HMDB0002128)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:37 UTC
Update Date2023-02-21 17:16:11 UTC
HMDB IDHMDB0002128
Secondary Accession Numbers
  • HMDB02128
Metabolite Identification
Common Name2,4-Diamino-6-hydroxypyrimidine
Description2,4-Diamino-6-hydroxypyrimidine (DAHP) is a selective inhibitor of GTP cyclohydrolase I (GTPCH) that restricts the de novo synthesis of tetrahydrobiopterin (BH4) or the BH4 precursor in vascular smooth muscle cells (VSMC). (PMID 12883322 ). 2,4-Diamino-6-hydroxypyrimidine also inhibits nitric oxide (NO) in both Interferon-gamma (IFN-gamma) and antigen (Ag)/IgE (Ag/IgE) systems, increasing Mast cells (MC) degranulation. (PMID 14514683 ). Sepiapterin, a precursor to tetrahydrobiopterin in the salvage pathway, completely reverses the effect of 2,4-diamino-6-hydroxypyrimidine on neuronal NO-synthase (nNOS) ubiquitylation. (PMID 16216381 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)


  Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
   26.1320   -3.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7030   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5609   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -4.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -4.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)

HMDB0002128
     RDKit          3D
2,4-Diamino-6-hydroxypyrimidine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0972   -1.1764   -0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.2918   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    1.0365    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    1.8432    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    3.0699    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.3569    0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    0.0497    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.4667   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.7451   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -1.7094    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -1.3035   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.4209    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.4775    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.1496   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.7561   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)


  Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
   26.1320   -3.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7030   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5609   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -5.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -4.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -4.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002128

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(=O)N=C(N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)

> <INCHI_KEY>
SWELIMKTDYHAOY-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O

> <MOLECULAR_WEIGHT>
126.1166

> <EXACT_MASS>
126.054160834

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372731592085268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.627665486333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.844037912134535

> <JCHEM_PKA_STRONGEST_BASIC>
1.3579801187357332

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
40.8845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-aminoisocytosine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)

HMDB0002128
     RDKit          3D
2,4-Diamino-6-hydroxypyrimidine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0972   -1.1764   -0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.2918   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    1.0365    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    1.8432    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    3.0699    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.3569    0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    0.0497    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.4667   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.7451   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -1.7094    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -1.3035   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.4209    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.4775    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.1496   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.7561   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      48.780  -6.434   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      46.112 -11.054   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      51.447 -11.054   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      48.780 -11.054   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      47.446  -8.744   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      47.446 -10.284   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.113 -10.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.780  -7.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.113  -8.744   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    1    5    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)

COMPND    HMDB0002128
HETATM    1  N1  UNL     1      -2.097  -1.176  -0.270  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.001  -0.292  -0.074  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.250   1.036   0.207  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.141   1.843   0.386  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.351   3.070   0.645  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.107   1.357   0.291  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.345   0.050   0.014  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.652  -0.467  -0.087  1.00  0.00           N  
HETATM    9  N4  UNL     1       0.262  -0.745  -0.162  1.00  0.00           N  
HETATM   10  H1  UNL     1      -2.416  -1.709   0.570  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.569  -1.303  -1.178  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.258   1.421   0.282  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.816  -1.478   0.045  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.454   0.150  -0.292  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.448  -1.756  -0.376  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    9
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   13   14
CONECT    9   15
END
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SMILES for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)

NC1=CC(=O)N=C(N)N1
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INCHI for HMDB0002128 (2,4-Diamino-6-hydroxypyrimidine)

InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-diamino-6-PyrimidinoneHMDB
2,6-diamino-4(1H)-PyrimidinoneHMDB
2,6-diamino-4(3H)-PyrimidinoneHMDB
2,6-diamino-4-HydroxypyrimidineHMDB
2,6-diamino-4-PyrimidinolHMDB
2,6-Diaminopyrimidin-4-oneHMDB
6-AminoisocytosineHMDB
6-Hydroxy-2,4-pyrimidinediamineHMDB
2,4-DAHPMeSH, HMDB
2,4-Diaminohypoxanthine sulfateMeSH, HMDB
DHAP-2,4MeSH, HMDB
2,4-DiaminohypoxanthineMeSH, HMDB
2,4-Diamino-6-hydroxypyrimidineMeSH
Chemical FormulaC4H6N4O
Average Molecular Weight126.1166
Monoisotopic Molecular Weight126.054160834
IUPAC Name2,6-diamino-1,4-dihydropyrimidin-4-one
Traditional Name6-aminoisocytosine
CAS Registry Number56-06-4
SMILES
NC1=CC(=O)N=C(N)N1
InChI Identifier
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
InChI KeySWELIMKTDYHAOY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point286 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility858500 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP-1.4ALOGPS
logP-1.6ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)15.84ChemAxon
pKa (Strongest Basic)1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area93.5 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.88 m³·mol⁻¹ChemAxon
Polarizability11.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.5431661259
DarkChem[M-H]-120.42731661259
DeepCCS[M+H]+127.63630932474
DeepCCS[M-H]-125.25630932474
DeepCCS[M-2H]-161.630932474
DeepCCS[M+Na]+136.49330932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-120.032859911
AllCCS[M+Na-2H]-122.132859911
AllCCS[M+HCOO]-124.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Diamino-6-hydroxypyrimidineNC1=CC(=O)N=C(N)N12744.2Standard polar33892256
2,4-Diamino-6-hydroxypyrimidineNC1=CC(=O)N=C(N)N11554.3Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidineNC1=CC(=O)N=C(N)N11818.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #1C[Si](C)(C)NC1=CC(=O)N=C(N)[NH]11732.9Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #1C[Si](C)(C)NC1=CC(=O)N=C(N)[NH]11863.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #1C[Si](C)(C)NC1=CC(=O)N=C(N)[NH]12600.3Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C=C(N)[NH]11739.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C=C(N)[NH]11818.3Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C=C(N)[NH]12639.8Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #3C[Si](C)(C)N1C(N)=CC(=O)N=C1N1764.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #3C[Si](C)(C)N1C(N)=CC(=O)N=C1N1751.2Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TMS,isomer #3C[Si](C)(C)N1C(N)=CC(=O)N=C1N2699.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #1C[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C)[NH]11762.3Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #1C[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C)[NH]11982.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #1C[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C)[NH]12536.9Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #2C[Si](C)(C)N(C1=CC(=O)N=C(N)[NH]1)[Si](C)(C)C1739.7Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #2C[Si](C)(C)N(C1=CC(=O)N=C(N)[NH]1)[Si](C)(C)C1925.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #2C[Si](C)(C)N(C1=CC(=O)N=C(N)[NH]1)[Si](C)(C)C2492.3Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N)N1[Si](C)(C)C1791.0Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N)N1[Si](C)(C)C1885.5Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N)N1[Si](C)(C)C2418.4Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)C=C(N)[NH]1)[Si](C)(C)C1744.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)C=C(N)[NH]1)[Si](C)(C)C1904.5Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)C=C(N)[NH]1)[Si](C)(C)C2475.1Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C=C(N)N1[Si](C)(C)C1781.0Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C=C(N)N1[Si](C)(C)C1886.9Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C=C(N)N1[Si](C)(C)C2486.6Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]11774.3Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]11919.3Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]12365.7Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #2C[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]11786.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #2C[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]11964.0Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #2C[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]12220.4Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C)N1[Si](C)(C)C1846.0Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C)N1[Si](C)(C)C1972.1Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C)N1[Si](C)(C)C2280.2Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #4C[Si](C)(C)N(C1=CC(=O)N=C(N)N1[Si](C)(C)C)[Si](C)(C)C1795.7Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #4C[Si](C)(C)N(C1=CC(=O)N=C(N)N1[Si](C)(C)C)[Si](C)(C)C1926.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #4C[Si](C)(C)N(C1=CC(=O)N=C(N)N1[Si](C)(C)C)[Si](C)(C)C2361.6Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #5C[Si](C)(C)N(C1=NC(=O)C=C(N)N1[Si](C)(C)C)[Si](C)(C)C1782.2Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #5C[Si](C)(C)N(C1=NC(=O)C=C(N)N1[Si](C)(C)C)[Si](C)(C)C1945.0Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TMS,isomer #5C[Si](C)(C)N(C1=NC(=O)C=C(N)N1[Si](C)(C)C)[Si](C)(C)C2332.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #1C[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)[Si](C)(C)C1833.9Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #1C[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)[Si](C)(C)C1983.2Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #1C[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)[Si](C)(C)C2060.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C1880.8Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C1988.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C2142.9Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C1920.2Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C2008.2Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TMS,isomer #3C[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C2039.2Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,5TMS,isomer #1C[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C1961.9Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,5TMS,isomer #1C[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C2088.8Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,5TMS,isomer #1C[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C1923.9Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N)[NH]11987.5Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N)[NH]12067.4Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N)[NH]12699.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N)[NH]11990.8Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N)[NH]12029.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N)[NH]12734.4Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=CC(=O)N=C1N2012.3Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=CC(=O)N=C1N1952.5Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=CC(=O)N=C1N2746.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]12252.8Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]12343.0Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]12616.7Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N)[NH]1)[Si](C)(C)C(C)(C)C2172.4Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N)[NH]1)[Si](C)(C)C(C)(C)C2295.4Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N)[NH]1)[Si](C)(C)C(C)(C)C2535.1Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N)N1[Si](C)(C)C(C)(C)C2250.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N)N1[Si](C)(C)C(C)(C)C2296.6Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N)N1[Si](C)(C)C(C)(C)C2501.9Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)C=C(N)[NH]1)[Si](C)(C)C(C)(C)C2144.4Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)C=C(N)[NH]1)[Si](C)(C)C(C)(C)C2315.0Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)C=C(N)[NH]1)[Si](C)(C)C(C)(C)C2497.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N)N1[Si](C)(C)C(C)(C)C2219.2Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N)N1[Si](C)(C)C(C)(C)C2292.1Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N)N1[Si](C)(C)C(C)(C)C2552.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12382.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12512.0Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12557.7Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12389.8Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12541.5Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12451.1Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2479.3Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2558.3Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2492.7Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2418.7Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2531.2Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2540.4Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(=O)C=C(N)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2386.6Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(=O)C=C(N)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2554.7Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(=O)C=C(N)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2511.8Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]1)[Si](C)(C)C(C)(C)C2571.6Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]1)[Si](C)(C)C(C)(C)C2761.6Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]1)[Si](C)(C)C(C)(C)C2446.1Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2660.6Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2769.8Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2518.8Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2662.6Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2789.8Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2451.5Standard polar33892256
2,4-Diamino-6-hydroxypyrimidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2885.1Semi standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2976.2Standard non polar33892256
2,4-Diamino-6-hydroxypyrimidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2449.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-1e063b05226e8896a6632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-004i-0900000000-00f9b9f5ce4b5cad43b02012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-014i-9000000000-40b3a1d8e972f237c69e2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-014i-9000000000-bedf37ced216174347752012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 10V, Positive-QTOFsplash10-004i-0900000000-5e3c38e0a0a648095bbd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 20V, Positive-QTOFsplash10-004i-2900000000-b08fbf010a25872f527e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 40V, Positive-QTOFsplash10-000f-9000000000-37474e4ea02c53c6dbbf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 10V, Negative-QTOFsplash10-004i-2900000000-33f401e4d08da16fa38f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 20V, Negative-QTOFsplash10-004i-3900000000-d44c471a63adfa0360322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 40V, Negative-QTOFsplash10-000x-9000000000-515cef0906e879cd3b672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 10V, Positive-QTOFsplash10-004i-0900000000-17e49b273de10b22c70b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 20V, Positive-QTOFsplash10-002f-9200000000-f64008e5d2bac657c5a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 40V, Positive-QTOFsplash10-00kf-9000000000-8fe725f865981c7d648f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 10V, Negative-QTOFsplash10-004i-7900000000-8ac5ea6d8dbacebc0edf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 20V, Negative-QTOFsplash10-0006-9000000000-76ada99b8a779fab63d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-hydroxypyrimidine 40V, Negative-QTOFsplash10-00kf-9000000000-9c42190a2a1ee0031cf72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022857
KNApSAcK IDNot Available
Chemspider ID2840
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6500
PubChem Compound2944
PDB IDNot Available
ChEBI ID804916
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1163371
References
Synthesis ReferenceXiao, Xuhua; Ma, Weiyong. One-pot synthesis of guanine. Faming Zhuanli Shenqing Gongkai Shuomingshu (2007), 10pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kamada Y, Jenkins GJ, Lau M, Dunbar AY, Lowe ER, Osawa Y: Tetrahydrobiopterin depletion and ubiquitylation of neuronal nitric oxide synthase. Brain Res Mol Brain Res. 2005 Dec 7;142(1):19-27. Epub 2005 Oct 10. [PubMed:16216381 ]
  2. Yoshida M, Nakanishi N, Wang X, Hattori Y: Exogenous biopterins requirement for iNOS function in vascular smooth muscle cells. J Cardiovasc Pharmacol. 2003 Aug;42(2):197-203. [PubMed:12883322 ]
  3. Gilchrist M, Hesslinger C, Befus AD: Tetrahydrobiopterin, a critical factor in the production and role of nitric oxide in mast cells. J Biol Chem. 2003 Dec 12;278(50):50607-14. Epub 2003 Sep 26. [PubMed:14514683 ]