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134907-91-8 molecular structure
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{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid amine

ChemBase ID: 131021
Molecular Formular: C10H17N6O7P
Molecular Mass: 364.251741
Monoisotopic Mass: 364.08963354
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)O)O)O)N.N
Canonical SMILES:
OC1C(O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)O.N
InChI:
InChI=1S/C10H14N5O7P.H3N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1H3
InChIKey:
AZNKZKHDGUOJLW-UHFFFAOYSA-N

Cite this record

CBID:131021 http://www.chembase.cn/molecule-131021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid amine
IUPAC Traditional name
amine vidarabine phosphate
Synonyms
Adenosine-8-14C 5′-monophosphate diammonium salt
CAS Number
134907-91-8
MDL Number
MFCD01863184
PubChem SID
162225299
24891500
PubChem CID
16218995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9807 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2246279  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.751471 
LogD (pH = 7.4) -5.7464666  Log P -5.1917515 
Molar Refractivity 74.0685 cm3 Polarizability 29.089455 Å3
Polar Surface Area 186.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
aqueous ethanol solution expand Show data source
Flash Point
24 °C expand Show data source
75 °F expand Show data source
European Hazard Symbols
R expand Show data source
UN Number
2910 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
-20°C expand Show data source
Extent of Labeling
40-60 mCi per mmol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9807 external link
包装
Combi-vial
Physical form
Ethanol: water (1:1) solution

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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