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34369-07-8 molecular structure
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disodium hydrate {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

ChemBase ID: 133328
Molecular Formular: C10H16N5Na2O14P3
Molecular Mass: 569.159963
Monoisotopic Mass: 568.97019867
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.O.[Na+].[Na+]
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.[Na+].[Na+]
InChI:
InChI=1S/C10H16N5O13P3.2Na.H2O/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);;;1H2/q;2*+1;/p-2/t4-,6-,7-,10-;;;/m1.../s1
InChIKey:
NTBQNWBHIXNPRU-MSQVLRTGSA-L

Cite this record

CBID:133328 http://www.chembase.cn/molecule-133328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium hydrate {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
IUPAC Traditional name
disodium hydrate [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
Synonyms
Adenosine 5′-triphosphate disodium salt hydrate
5′-ATP-Na2
ATP disodium salt hydrate
ATP 二钠盐
5′-三磷酸腺苷 二钠盐 水合物
ATP 二钠盐 水合物
腺苷-5′-三磷酸 二钠盐 水合物
CAS Number
34369-07-8
EC Number
213-579-1
MDL Number
MFCD00150755
Beilstein Number
6264880
PubChem SID
24845220
24891086
24890675
24890481
24890761
162227605
24891270
24845219
PubChem CID
16218877

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8952464  H Acceptors 14 
H Donor LogD (pH = 5.5) -9.829965 
LogD (pH = 7.4) -10.469803  Log P -5.997649 
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)
Solubility
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
H2O: soluble50 mg/mL expand Show data source
H2O: soluble50 mg/mL, clear, colorless expand Show data source
Apperance
crystalline expand Show data source
Melting Point
176 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -18±1°, c = 3% in H2O expand Show data source
[α]20/D -19±1°, c = 3% in H2O expand Show data source
RTECS
AU7417000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
≥98.0% (HPLC) expand Show data source
≥98.5% (HPLC) expand Show data source
≥99% expand Show data source
99% expand Show data source
Suitability
suitable for cell culture expand Show data source
Impurities
~5% water expand Show data source
≤0.1% inorganic P expand Show data source
≤10% water expand Show data source
≤3% solvent content expand Show data source
Cation Traces
Al: ≤0.005% expand Show data source
Ca: ≤0.01% expand Show data source
Ca: ≤20 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤0.005% expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤0.05% expand Show data source
Fe: ≤20 mg/kg expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.005% expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
NH4+: ≤0.05% expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤0.001% expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤0.0005% expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
Biological Source
from microbial expand Show data source
microbial expand Show data source
Type
Grade I expand Show data source
Grade II expand Show data source
Quality Level
PREMIUM expand Show data source
Empirical Formula (Hill Notation)
C10H14N5Na2O13P3 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A3377 external link
Application
Adenosine 5′-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.
Biochem/physiol Actions
P2 嘌呤能激动剂;增加 Ca2+-激活的 K+ 通道的活性;ATP-依赖酶系统的底物
Sigma Aldrich - A6419 external link
Biochem/physiol Actions
P2 嘌呤能激动剂;增加 Ca2+-激活的 K+ 通道的活性;ATP-依赖酶系统的底物
Sigma Aldrich - A2383 external link
Application
Adenosine 5′-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.
Biochem/physiol Actions
P2 嘌呤能激动剂;增加 Ca2+-激活的 K+ 通道的活性;ATP-依赖酶系统的底物
Sigma Aldrich - A7699 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Adenosine 5γ-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.
Biochem/physiol Actions
P2 嘌呤能激动剂;增加 Ca2+-激活的 K+ 通道的活性;ATP-依赖酶系统的底物
Sigma Aldrich - 02060 external link
Application
Adenosine 5′-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.
Sigma Aldrich - A26209 external link
Other Notes
Contains solvent of crystallization, varying amounts of water
Packaging
1, 5, 10, 50 g in glass bottle
Sigma Aldrich - 02055 external link
Application
Adenosine 5′-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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