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81012-86-4 molecular structure
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{[(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

ChemBase ID: 102112
Molecular Formular: C10H14N5O7P
Molecular Mass: 347.221221
Monoisotopic Mass: 347.06308444
SMILES and InChIs

SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1OP(=O)(O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m1/s1
InChIKey:
QDFHPFSBQFLLSW-GAWUUDPSSA-N

Cite this record

CBID:102112 http://www.chembase.cn/molecule-102112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
IUPAC Traditional name
[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid
Synonyms
2'-Adenylic acid
ADENOSINE-2'-MONOPHOSPHATE MONOHYDRATE
CAS Number
81012-86-4
PubChem SID
162088591
PubChem CID
14017900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100196 external link Add to cart Please log in.
Data Source Data ID
PubChem 14017900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.690271  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.889365 
LogD (pH = 7.4) -6.204181  Log P -5.299452 
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)
Melting Point
210°C (decomposes) expand Show data source
Density
1.69 g/ml expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
~99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100196 external link
From Yeast
Monohydrate
Purity: ~99%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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