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103213-52-1 molecular structure
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trisodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl (phosphonatooxy)phosphonate

ChemBase ID: 103240
Molecular Formular: C12H12N5Na3O10P2
Molecular Mass: 517.168012
Monoisotopic Mass: 516.97524771
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-])n1cnc2c1ncn1ccnc21
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn1c2ncc1)COP(=O)(OP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C12H15N5O10P2.3Na/c18-8-6(3-25-29(23,24)27-28(20,21)22)26-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17;;;/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H2,20,21,22);;;/q;3*+1/p-3/t6-,8-,9-,12-;;;/m1.../s1
InChIKey:
CDPMPKTUNKCQMT-WQWWELOSSA-K

Cite this record

CBID:103240 http://www.chembase.cn/molecule-103240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl (phosphonatooxy)phosphonate
IUPAC Traditional name
trisodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl phosphonatooxyphosphonate
Synonyms
1,N6-ETHENOADENOSINE-5'-DIPHOSPHATE
CAS Number
103213-52-1
PubChem SID
162090334
PubChem CID
71299679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151079 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7767608  H Acceptors 11 
H Donor LogD (pH = 5.5) -7.2647123 
LogD (pH = 7.4) -7.923878  Log P -4.3628545 
Molar Refractivity 87.9725 cm3 Polarizability 36.15287 Å3
Polar Surface Area 219.48 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
~98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151079 external link
Sodium Salt
Purity: ~98%
White powder.
Able to substitute for ADP in the pyruvate kinase system.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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