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1184968-31-7 molecular structure
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9-({[bis(benzyloxy)(2H5)propan-2-yl]oxy}methyl)-6-chloro-9H-purin-2-amine

ChemBase ID: 161741
Molecular Formular: C23H24ClN5O3
Molecular Mass: 453.92136
Monoisotopic Mass: 453.15676733
SMILES and InChIs

SMILES:
n1c(nc2c(c1Cl)ncn2COC(COCc1ccccc1)COCc1ccccc1)N
Canonical SMILES:
Nc1nc(Cl)c2c(n1)n(COC(COCc1ccccc1)COCc1ccccc1)cn2
InChI:
InChI=1S/C23H24ClN5O3/c24-21-20-22(28-23(25)27-21)29(15-26-20)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18/h1-10,15,19H,11-14,16H2,(H2,25,27,28)
InChIKey:
ZXJUDIFIAGSPQH-UHFFFAOYSA-N

Cite this record

CBID:161741 http://www.chembase.cn/molecule-161741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-({[bis(benzyloxy)(2H5)propan-2-yl]oxy}methyl)-6-chloro-9H-purin-2-amine
IUPAC Traditional name
9-({[bis(benzyloxy)(2H5)propan-2-yl]oxy}methyl)-6-chloropurin-2-amine
Synonyms
6-Chloro-9-[[2-(phenylmethoxy)-1-[(phenylmethoxy)methyl]ethoxy]methyl]-9H-purin-2-amine-d5
Biolf 70-d5
9-[[2-Benzyloxy-1-(benzyloxymethyl)-ethoxy]-methyl]-6-chloroguanine-d5
CAS Number
1184968-31-7
PubChem SID
162255876
PubChem CID
46780761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286052 external link Add to cart
PubChem 46780761 external link
Data Source Data ID Price
TRC
B286052 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.283705  H Acceptors
H Donor LogD (pH = 5.5) 4.079095 
LogD (pH = 7.4) 4.079101  Log P 4.0791016 
Molar Refractivity 123.83 cm3 Polarizability 47.615036 Å3
Polar Surface Area 97.31 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286052 external link
Labelled guanine derivative, having antimyocarditic activity.

REFERENCES

REFERENCES

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  • • Gauntt, C.J., et al.: Antimicrob. Ag. Chemother., 27, 184 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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