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16178-48-6 molecular structure
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disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolane-3,4-diol

ChemBase ID: 102072
Molecular Formular: C10H13N5Na2O10P2
Molecular Mass: 471.164782
Monoisotopic Mass: 470.99330346
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO[P@@](=O)(O)OP(=O)([O-])[O-])O)O)N.[Na+].[Na+]
Canonical SMILES:
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)([O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
InChI:
InChI=1S/C10H15N5O10P2.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
InChIKey:
ORKSTPSQHZNDSC-IDIVVRGQSA-L

Cite this record

CBID:102072 http://www.chembase.cn/molecule-102072.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(phosphonatooxy)phosphoryl]oxy}methyl)oxolane-3,4-diol
IUPAC Traditional name
disodium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolane-3,4-diol
Synonyms
ADP-Na2
ADENOSINE-5'-DIPHOSPHATE DISODIUM SALT
CAS Number
16178-48-6
EC Number
240-314-7
PubChem SID
162088457
PubChem CID
14134847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100056 external link Add to cart Please log in.
Data Source Data ID
PubChem 14134847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7720113  H Acceptors 12 
H Donor LogD (pH = 5.5) -7.1349106 
LogD (pH = 7.4) -7.6717353  Log P -4.9825783 
Molar Refractivity 82.698 cm3 Polarizability 33.615604 Å3
Polar Surface Area 238.26 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100056 external link
From Yeast
Purity: >95%
White to off-white powder
Disodium Salt

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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