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72209-20-2 molecular structure
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(3aS,4S,6R,6aR)-6-(6-amino-2-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxylic acid

ChemBase ID: 164090
Molecular Formular: C13H14ClN5O5
Molecular Mass: 355.73376
Monoisotopic Mass: 355.06834625
SMILES and InChIs

SMILES:
[C@@H]12[C@@H]([C@H](O[C@H]1n1c3c(nc1)c(nc(n3)Cl)N)C(=O)O)OC(O2)(C)C
Canonical SMILES:
OC(=O)[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1nc(Cl)nc2N
InChI:
InChI=1S/C13H14ClN5O5/c1-13(2)23-5-6(24-13)10(22-7(5)11(20)21)19-3-16-4-8(15)17-12(14)18-9(4)19/h3,5-7,10H,1-2H3,(H,20,21)(H2,15,17,18)/t5-,6+,7-,10+/m0/s1
InChIKey:
AAIOFNJSAFFWKY-HEZDBXPZSA-N

Cite this record

CBID:164090 http://www.chembase.cn/molecule-164090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,4S,6R,6aR)-6-(6-amino-2-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxylic acid
IUPAC Traditional name
(3aS,4S,6R,6aR)-6-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid
Synonyms
1-(6-Amino-2-chloro-9H-purin-9-yl)-1-deoxy-β-D-ribofuranuronic Acid
2-Chloroadenosine-5'-carboxy-2',3'-acetonide
CAS Number
72209-20-2
PubChem SID
162258225
PubChem CID
14775448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C363900 external link Add to cart
PubChem 14775448 external link
Data Source Data ID Price
TRC
C363900 external link Add to cart Please log in.
Data Source Data ID
PubChem 14775448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2553053  H Acceptors
H Donor LogD (pH = 5.5) -1.3859508 
LogD (pH = 7.4) -2.5951211  Log P 0.8402856 
Molar Refractivity 80.7686 cm3 Polarizability 31.50104 Å3
Polar Surface Area 134.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Aqueous NaOH expand Show data source
DMF expand Show data source
DMSO expand Show data source
Apperance
Off-White Sold expand Show data source
Melting Point
260-262°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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