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154146-84-6 molecular structure
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{[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid sodium

ChemBase ID: 133455
Molecular Formular: C10H15N5NaO10P2
Molecular Mass: 450.190892
Monoisotopic Mass: 450.01918425
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)O)O)OP(=O)(O)O)N.[Na]
Canonical SMILES:
OC1C(COP(=O)(O)O)OC(C1OP(=O)(O)O)n1cnc2c1ncnc2N.[Na]
InChI:
InChI=1S/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19;/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22);
InChIKey:
OHPUPSOOFQPMRP-UHFFFAOYSA-N

Cite this record

CBID:133455 http://www.chembase.cn/molecule-133455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid sodium
IUPAC Traditional name
[2-(6-aminopurin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid sodium
Synonyms
2′-Phosphoadenosine 5′-phosphate sodium salt
Adenosine 2′,5′-diphosphate sodium salt
CAS Number
154146-84-6
PubChem SID
162227732
24891005
PubChem CID
16218927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5638 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.57364166  H Acceptors 12 
H Donor LogD (pH = 5.5) -7.4545074 
LogD (pH = 7.4) -9.858249  Log P -4.936711 
Molar Refractivity 84.9414 cm3 Polarizability 33.697124 Å3
Polar Surface Area 232.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A5638 external link
Application
Adenosine 2′,5′-diphosphate is a competitive antagonist of P2Y1 receptor and a non-selective antagonist of the platelet P2X1 ion channel and it may be used to study the mechanisms and activities of these components. Adenosine 2′,5′-diphosphate may be used to prepare adenosine 2′,5′-diphosphate agarose for affinity chromatography purification of enzymes such as NADPH-cytochrome P450 reductase and glutathione reductase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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