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

ChemBase ID: 103294
Molecular Formular: C10H13N5Na3O14P3
Molecular Mass: 589.125913
Monoisotopic Mass: 588.93649285
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])O)OC(C1O)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
InChIKey:
KZRMTEVIDYXWQW-UHFFFAOYSA-K

Cite this record

CBID:103294 http://www.chembase.cn/molecule-103294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium {[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
tripotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonatooxyphosphonate
Synonyms
GTP
GUANOSINE-5'-TRIPHOSPHATE
CAS Number
36051-31-7
EC Number
252-847-2
PubChem SID
162090575
PubChem CID
44134758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151216 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.802243  H Acceptors 14 
H Donor LogD (pH = 5.5) -10.341039 
LogD (pH = 7.4) -11.094108  Log P -3.6271124 
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

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151216 external link
Trisodium Salt
White amorphous powder
Purity: 98-100%
Very highly purified
Some decomposition may occur in transit

REFERENCES

REFERENCES

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PATENTS

PATENTS

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