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51963-61-2 molecular structure
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disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate

ChemBase ID: 102055
Molecular Formular: C10H20N5Na2O16P3
Molecular Mass: 605.190523
Monoisotopic Mass: 604.99132804
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-].[Na+].[Na+].O.O.O
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O.O.O.[Na+].[Na+]
InChI:
InChI=1S/C10H16N5O13P3.2Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;3*1H2/q;2*+1;;;/p-2/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKey:
MWEQTWJABOLLOS-AZGWGOJFSA-L

Cite this record

CBID:102055 http://www.chembase.cn/molecule-102055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate
IUPAC Traditional name
disodium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[({hydroxy[hydroxy(phosphonatooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolane-3,4-diol trihydrate
Synonyms
ADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT HYDRATE
ATP Disodium Salt
ADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT TRIHYDRATE
CAS Number
51963-61-2
EC Number
213-579-1
PubChem SID
162090080
PubChem CID
6096884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6096884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.89929146  H Acceptors 14 
H Donor LogD (pH = 5.5) -9.829983 
LogD (pH = 7.4) -10.469803  Log P -5.99769 
Molar Refractivity 93.5709 cm3 Polarizability 38.407715 Å3
Polar Surface Area 284.79 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-190°C expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
≥96% expand Show data source
~99% expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100008 external link
Crystalline
Purity: Approx. 99%
MP Biomedicals - 02150266 external link
Disodium Salt
Crystalline
Purity: >96%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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