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36051-31-7 molecular structure
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trisodium {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (phosphonatooxy)phosphonate

ChemBase ID: 132652
Molecular Formular: C10H13N5Na3O14P3
Molecular Mass: 589.125913
Monoisotopic Mass: 588.93649285
SMILES and InChIs

SMILES:
c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Na+].[Na+].[Na+]
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C10H16N5O14P3.3Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);;;/q;3*+1/p-3/t3-,5-,6-,9-;;;/m1.../s1
InChIKey:
KZRMTEVIDYXWQW-CYCLDIHTSA-K

Cite this record

CBID:132652 http://www.chembase.cn/molecule-132652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (phosphonatooxy)phosphonate
IUPAC Traditional name
trisodium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonatooxyphosphonate
Synonyms
GTP
Guanosine 5′-triphosphate sodium salt solution
Guanosine 5′-triphosphate sodium salt hydrate
CAS Number
36051-31-7
MDL Number
MFCD00077781
Beilstein Number
3585677
PubChem SID
24895354
162226929
24895138
PubChem CID
16219405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.802243  H Acceptors 14 
H Donor LogD (pH = 5.5) -10.325367 
LogD (pH = 7.4) -11.083946  Log P -3.633383 
Molar Refractivity 93.8747 cm3 Polarizability 38.17548 Å3
Polar Surface Area 303.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL expand Show data source
H2O: soluble50 mg/mL, clear, colorless expand Show data source
Apperance
white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
-70°C expand Show data source
Gene Information
human ... HRAS(3265) expand Show data source
Purity
≥95% (HPLC) expand Show data source
≥95.0% (HPLC) expand Show data source
Concentration
100 mM in H2O (adjusted to pH 7) expand Show data source
Impurities
≤10% water expand Show data source
≤4% Solvent expand Show data source
Foreign Activity
DNase, RNase and Nickase, none detected expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C10H16N5O14P3 · xNa+ expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G3776 external link
Application
For use in DNA-dependent RNA polymerase transcription
Sigma Aldrich - G8877 external link
Preparation Note
Prepared by enzymatic phosphorylation of 5′-GMP.
Biochem/physiol Actions
GTP functions as a carrier of phosphates and pyrophosphates involved in channeling chemical energy into specific biosynthetic pathways. GTP activates the signal transducing G proteins which are involved in various cellular processes including proliferation, differentiation, and activation of several intracellular kinase cascades. Proliferation and apoptosis are regulated in part by the hydrolysis of GTP by small GTPases Ras and Rho. Another type of small GTPase, Rab, plays a role in the docking and fusion of vesicles and may also be involved in vesicle formation. In addition to its role in signal transduction, GTP also serves as an energy-rich precursor of mononucleotide units in the enzymatic biosynthesis of DNA and RNA.
Sigma Aldrich - 51123 external link
Biochem/physiol Actions
GTP functions as a carrier of phosphates and pyrophosphates involved in channeling chemical energy into specific biosynthetic pathways. GTP activates the signal transducing G proteins which are involved in various cellular processes including proliferation, differentiation, and activation of several intracellular kinase cascades. Proliferation and apoptosis are regulated in part by the hydrolysis of GTP by small GTPases Ras and Rho. Another type of small GTPase, Rab, plays a role in the docking and fusion of vesicles and may also be involved in vesicle formation. In addition to its role in signal transduction, GTP also serves as an energy-rich precursor of mononucleotide units in the enzymatic biosynthesis of DNA and RNA.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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