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66341-16-0 molecular structure
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{2-[(2-amino-6-hydroxy-9H-purin-9-yl)methoxy]ethoxy}phosphonic acid

ChemBase ID: 159445
Molecular Formular: C8H12N5O6P
Molecular Mass: 305.184541
Monoisotopic Mass: 305.05251976
SMILES and InChIs

SMILES:
n1c(nc2c(c1O)ncn2COCCOP(=O)(O)O)N
Canonical SMILES:
Nc1nc(O)c2c(n1)n(COCCOP(=O)(O)O)cn2
InChI:
InChI=1S/C8H12N5O6P/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKey:
KUOAJOVOKFATQE-UHFFFAOYSA-N

Cite this record

CBID:159445 http://www.chembase.cn/molecule-159445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(2-amino-6-hydroxy-9H-purin-9-yl)methoxy]ethoxy}phosphonic acid
IUPAC Traditional name
2-[(2-amino-6-hydroxypurin-9-yl)methoxy]ethoxyphosphonic acid
Synonyms
2-Amino-1,9-dihydro-9-[[2-(phosphonooxy)ethoxy]methyl]-6H-purin-6-one
Acycloguanosine Monophosphate
Acyclovir Monophosphate
CAS Number
66341-16-0
PubChem SID
162253580
PubChem CID
83999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A192500 external link Add to cart
PubChem 83999 external link
Data Source Data ID Price
TRC
A192500 external link Add to cart Please log in.
Data Source Data ID
PubChem 83999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3926699  H Acceptors
H Donor LogD (pH = 5.5) -3.1264138 
LogD (pH = 7.4) -4.2245183  Log P -1.1133168 
Molar Refractivity 66.4411 cm3 Polarizability 25.456053 Å3
Polar Surface Area 165.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - A192500 external link
A nucleoside analog phosphates for topical use in the treatment of herpes virus infections. A topical treatment that seems to bypass a key mechanism responsible for resistance to Acyclovir.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Furman, P., et al.: J. Virol., 32, 72 (1979)
  • • Darby, G., et al.: J. Gen. Virol., 48, 451 (1979)
  • • Prisbe, E., et al.: J. Med. Chem., 29, 671 (1979)
  • • Ellis, M., et al.: Antimicrob. Agents Chemother., 33, 304 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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