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56001-37-7 molecular structure
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disodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

ChemBase ID: 102229
Molecular Formular: C10H14N5Na2O14P3
Molecular Mass: 567.144083
Monoisotopic Mass: 566.95454861
SMILES and InChIs

SMILES:
[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+]
InChI:
InChI=1S/C10H16N5O14P3.2Na/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;2*+1/p-2
InChIKey:
FIZIYLKEXVIRHJ-UHFFFAOYSA-L

Cite this record

CBID:102229 http://www.chembase.cn/molecule-102229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
IUPAC Traditional name
dipotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
Synonyms
GTP
GUANOSINE-5'-TRIPHOSPHATE DISODIUM SALT
CAS Number
56001-37-7
EC Number
259-940-7
PubChem SID
162090168
PubChem CID
44134757

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100710 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134757 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 94.9964 cm3 Polarizability 38.29559 Å3
Polar Surface Area 300.47 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206-207°C expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100710 external link
Disodium Salt
Purity: 98%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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