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2092-65-1 molecular structure
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trisodium trihydrate [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate

ChemBase ID: 102068
Molecular Formular: C10H18N5Na3O13P2
Molecular Mass: 547.192452
Monoisotopic Mass: 547.00694176
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-])[O-])O)O)N.O.O.O.[Na+].[Na+].[Na+]
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O.O.O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C10H15N5O10P2.3Na.3H2O/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);;;;3*1H2/q;3*+1;;;/p-3/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKey:
ONQRYXMRVZUBOG-QCSRICIXSA-K

Cite this record

CBID:102068 http://www.chembase.cn/molecule-102068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium trihydrate [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate
IUPAC Traditional name
trisodium trihydrate adenosine 5'-diphosphate
Synonyms
ADP-Na3
ADENOSINE-5'-DIPHOSPHATE TRISODIUM SALT
CAS Number
2092-65-1
EC Number
218-249-0
PubChem SID
162088040
PubChem CID
71299653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100049 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299653 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 81.5763 cm3 Polarizability 33.496506 Å3
Polar Surface Area 241.09 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°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 - 02100049 external link
Trisodium Salt
Crystalline
Purity: 95%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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