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Human Metabolome Database Version 3.5

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Showing metabocard for 2,5-Diaminopyrimidine nucleoside triphosphate (HMDB06821)

Record Information
Version 3.5
Creation Date 2008-08-12 08:59:25 -0600
Update Date 2013-02-08 17:15:22 -0700
HMDB ID HMDB06821
Secondary Accession Numbers None
Metabolite Identification
Common Name 2,5-Diaminopyrimidine nucleoside triphosphate
Description 2,5-Diaminopyrimidine nucleoside triphosphate is involved in folate biosynthesis. 2,5-Diaminopyrimidine nucleoside triphosphate is created from 2,5-Diaminopyrimidine nucleoside triphosphate by GTP cyclohydrolase I [EC:3.5.4.16].
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C9H18N5O14P3
    Average Molecular Weight 513.1856
    Monoisotopic Molecular Weight 513.006309845
    IUPAC Name ({[({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
    Traditional IUPAC Name ({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
    CAS Registry Number Not Available
    SMILES NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(=O)N1
    InChI Identifier InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1
    InChI Key CRXOALRUOMUPMC-UMMCILCDSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Carbohydrates and Carbohydrate Conjugates
    Class Glycosyl Compounds
    Sub Class N/A
    Other Descriptors
    • Aromatic Heteropolycyclic Compounds
    • Carbohydrates and Carbohydrate Conjugates
    • Glycosylamines
    • N-glycosyl compound(ChEBI)
    • aminopyrimidine(ChEBI)
    • pyrimidone(ChEBI)
    • ribose triphosphate(ChEBI)
    Substituents
    • 1,2 Diol
    • Aminopyrimidine
    • Hemiaminal
    • Hydropyrimidine
    • Monosaccharide Phosphate
    • Organic Hypophosphite
    • Organic Phosphite
    • Organic Pyrophosphate
    • Oxolane
    • Pentose Monosaccharide
    • Phosphoric Acid Ester
    • Polyamine
    • Pyrimidine
    • Pyrimidone
    • Secondary Alcohol
    Direct Parent Glycosyl Compounds
    Ontology
    Status Expected and Not Quantified
    Origin
    • Endogenous
    Biofunction Not Available
    Application Not Available
    Cellular locations Not Available
    Physical Properties
    State Solid
    Experimental 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
    Predicted Properties
    Property Value Source
    Water Solubility 7.65 g/L ALOGPS
    LogP -1.00 ALOGPS
    LogP -5 ChemAxon
    LogS -1.83 ALOGPS
    pKa (strongest acidic) 0.89 ChemAxon
    pKa (strongest basic) 4.34 ChemAxon
    Hydrogen Acceptor Count 15 ChemAxon
    Hydrogen Donor Count 10 ChemAxon
    Polar Surface Area 315.04 A2 ChemAxon
    Rotatable Bond Count 9 ChemAxon
    Refractivity 103.8 ChemAxon
    Polarizability 38.53 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge -3 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations Not Available
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways
    Name SMPDB Link KEGG Link
    Pterine Biosynthesis SMP00005 map00790 Link_out
    Normal Concentrations
    Not Available
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease References None
    Associated OMIM IDs None
    DrugBank ID Not Available
    Phenol Explorer Compound ID Not Available
    Phenol Explorer Metabolite ID Not Available
    FoodDB ID FDB024101
    KNApSAcK ID Not Available
    Chemspider ID 389683 Link_out
    KEGG Compound ID C05923 Link_out
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB06821 Link_out
    Metagene Link HMDB06821 Link_out
    METLIN ID Not Available
    PubChem Compound 440841 Link_out
    PDB ID Not Available
    ChEBI ID 929 Link_out
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available
    Enzymes
    Name: GTP cyclohydrolase 1
    Reactions:
    • GTP + H2O = formate + 7,8-dihydroneopterin 3'-triphosphate [RN:R00424]
    Gene Name: GCH1
    Uniprot ID: P30793 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA