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102185-47-7 molecular structure
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{[({5-[6-(bromoamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonic acid sodium

ChemBase ID: 132348
Molecular Formular: C10H14BrN5NaO10P2
Molecular Mass: 529.086952
Monoisotopic Mass: 527.92969621
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)O)NBr.[Na]
Canonical SMILES:
BrNc1ncnc2c1ncn2C1OC(C(C1O)O)COP(=O)(OP(=O)(O)O)O.[Na]
InChI:
InChI=1S/C10H14BrN5O10P2.Na/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-28(22,23)26-27(19,20)21;/h2-4,6-7,10,17-18H,1H2,(H,22,23)(H,12,13,15)(H2,19,20,21);
InChIKey:
ZHTDXJPSUDAYEV-UHFFFAOYSA-N

Cite this record

CBID:132348 http://www.chembase.cn/molecule-132348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[({5-[6-(bromoamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonic acid sodium
IUPAC Traditional name
({5-[6-(bromoamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy(hydroxy)phosphoryl)oxyphosphonic acid sodium
Synonyms
8-Bromoadenosine 5′-diphosphate sodium salt
CAS Number
102185-47-7
PubChem SID
162226625
PubChem CID
71308545

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five false  Acid pKa 1.7705833 
H Acceptors 12  H Donor
LogD (pH = 5.5) -5.811234  LogD (pH = 7.4) -6.418007 
Log P -3.6243792  Molar Refractivity 93.3988 cm3
Polarizability 36.95787 Å3 Polar Surface Area 218.61 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
Safety Statements
26-36-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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