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Molecule
ID:102055
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₀H₂₀N₅Na₂O₁₆P₃
Molecular Mass
605.190523
Exact Mass
604.99132804
Charge
0
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
Canonic 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+]
Isomeric 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
Calculated Properties
JChem
Acid pKa
0.89929146
H Acceptors
14
H Donor
5
LogD (pH = 5.5)
-9.829983
LogD (pH = 7.4)
-10.469803
Log P
-5.99769
Molar Refractivity
93.5709
Polarizability
38.407715
Polar Surface Area
284.79
Rotatable Bonds
8
Lipinski's Rule of Five
false
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General Information
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Data Source
Commercial Catalog
MP Biomedicals
02150266
02100008
Academic Data
PubChem
6096884
Names and Identifiers
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
ATP Disodium Salt
ADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT TRIHYDRATE
ADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT HYDRATE
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
Registration numbers
CAS Number
51963-61-2
EC Number
213-579-1
PubChem CID
6096884
PubChem SID
162090080
Properties
Product Information
Purity
~99%
Source
≥96%
Source
Certificate of Analysis
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Physical Property
Melting Point
185-190°C
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Safety Information
MSDS Link
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Storage Condition
0°C
Source
Molecule Details
MP Biomedicals
02150266
Disodium Salt
Crystalline
Purity: >96%
02100008
Crystalline
Purity: Approx. 99%
References
PubChem Literature
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Bioactivity
PubChem BioAssay