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60777-99-3 molecular structure
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disodium [(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

ChemBase ID: 103241
Molecular Formular: C12H14N5Na2O13P3
Molecular Mass: 575.166083
Monoisotopic Mass: 574.95963399
SMILES and InChIs

SMILES:
OC1C(O)C(OC1COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1ncn1ccnc21.[Na+].[Na+]
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)OC(C1O)n1cnc2c1ncn1c2ncc1.[Na+].[Na+]
InChI:
InChI=1S/C12H16N5O13P3.2Na/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(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)(H,25,26)(H2,20,21,22);;/q;2*+1/p-2
InChIKey:
RGJZBNPRRVQVDH-UHFFFAOYSA-L

Cite this record

CBID:103241 http://www.chembase.cn/molecule-103241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium [(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
IUPAC Traditional name
disodium (3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
Synonyms
e-ATP
3-[5-O-[Hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phophinyl]-b-D-ribofuranosyl]-3H-imidazo[2,1-i]purine
1,N6-ETHENOADENOSINE-5'-TRIPHOSPHATE
CAS Number
60777-99-3
PubChem SID
162090335
PubChem CID
44134708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151080 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.93405336  H Acceptors 13 
H Donor LogD (pH = 5.5) -9.9576235 
LogD (pH = 7.4) -10.721947  Log P -5.366453 
Molar Refractivity 99.9671 cm3 Polarizability 41.0491 Å3
Polar Surface Area 263.18 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Desiccate, Protect from light 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 - 02151080 external link
Sodium Salt
Crystalline
Purity: ~98%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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