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103213-27-0 molecular structure
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2-amino-2-(hydroxymethyl)propane-1,3-diol; {[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

ChemBase ID: 155255
Molecular Formular: C14H28N6O20P4
Molecular Mass: 724.295364
Monoisotopic Mass: 724.03088385
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)OP(=O)(O)O)O)O)N.C(C(CO)(CO)N)O
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.OCC(CO)(CO)N
InChI:
InChI=1S/C10H17N5O17P4.C4H11NO3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21;5-4(1-6,2-7)3-8/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,19,20,21)(H3,11,13,14,18);6-8H,1-3,5H2/t3-,5-,6-,9-;/m1./s1
InChIKey:
ZEHPDAAYQIAYON-GWTDSMLYSA-N

Cite this record

CBID:155255 http://www.chembase.cn/molecule-155255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(hydroxymethyl)propane-1,3-diol; {[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid; tris buffer
Synonyms
G-tetra-P
Guanosine 5′-tetraphosphate tris salt
CAS Number
103213-27-0
MDL Number
MFCD00058646
PubChem SID
162249393
PubChem CID
71312109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G8378 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3451104  H Acceptors 16 
H Donor LogD (pH = 5.5) -13.062473 
LogD (pH = 7.4) -13.881358  Log P -4.02017 
Molar Refractivity 108.1127 cm3 Polarizability 43.36113 Å3
Polar Surface Area 341.34 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-68/20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H371 expand Show data source
GHS Precautionary statements
P260 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source
Biological Source
from Saccharomyces cerevisiae expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C10H17N5O17P4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G8378 external link
Biochem/physiol Actions
Guanosine 5′-tetraphosphate (G-tetra-P) may be used as a substrate to study the specificity and kinetics of polyphosphatases (triphosphate tunnel metalloenzymes (TTMs)) and exopolyphosphatases. Also used as an inhibitor to study the kinetics and mechanism of various guanylate cyclases. Guanosine 5′-tetraphosphate may be used in various studies with adenosine-5′-tetraphosphate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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