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127759-89-1 molecular structure
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2-amino-9-[(1R,2S)-2,3-bis(hydroxymethyl)cyclobutyl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 172361
Molecular Formular: C11H15N5O3
Molecular Mass: 265.2685
Monoisotopic Mass: 265.11748937
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=O)ncn2[C@H]1[C@H](C(C1)CO)CO)N
Canonical SMILES:
OC[C@H]1C(CO)C[C@H]1n1cnc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5?,6-,7+/m0/s1
InChIKey:
GWFOVSGRNGAGDL-BOJSHJERSA-N

Cite this record

CBID:172361 http://www.chembase.cn/molecule-172361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[(1R,2S)-2,3-bis(hydroxymethyl)cyclobutyl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
2-amino-9-[(1R,2S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one
Synonyms
2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one
[1R-(1α,2β,3α)]-2-Amino-9-[2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one
(+)-Cyclobut G
BMS 180194
SQ 34514
Lobucavir
CAS Number
127759-89-1
PubChem SID
164228271
PubChem CID
46782069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L469360 external link Add to cart
PubChem 46782069 external link
Data Source Data ID Price
TRC
L469360 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.168573  H Acceptors
H Donor LogD (pH = 5.5) -2.1144094 
LogD (pH = 7.4) -2.114965  Log P -2.1143126 
Molar Refractivity 67.4355 cm3 Polarizability 24.597788 Å3
Polar Surface Area 125.76 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
284-286°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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L469360 external link
A nucleoside analog used in the treatment of viral infections, including those caused by human immunodeficiency virus, cytomegalovirus, and herpes virus.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Faulds, D., et al.: Drugs, 39, 597 (1990)
  • • Greene, J., et al.: Fundam. Appl. Toxicol., 32, 140 (1990)
  • • Poirier, M., et al.: Toxicol. Appl. Pharmacol., 199, 151 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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