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85326-06-3 molecular structure
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2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 153828
Molecular Formular: C10H13N5O3
Molecular Mass: 251.24192
Monoisotopic Mass: 251.1018393
SMILES and InChIs

SMILES:
c1nc2c(=O)[nH]c(nc2n1[C@H]1CC[C@H](O1)CO)N
Canonical SMILES:
OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C10H13N5O3/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/h4-6,16H,1-3H2,(H3,11,13,14,17)/t5-,6+/m0/s1
InChIKey:
OCLZPNCLRLDXJC-NTSWFWBYSA-N

Cite this record

CBID:153828 http://www.chembase.cn/molecule-153828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
guanosine, 2',3'-dideoxy-
Synonyms
2′, 3′-Dideoxyguanosine
2-Amino-9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one
CAS Number
85326-06-3
MDL Number
MFCD00057074
PubChem SID
162247967
PubChem CID
64974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 64974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.158622  H Acceptors
H Donor LogD (pH = 5.5) -1.0970316 
LogD (pH = 7.4) -1.0975945  Log P -1.0969274 
Molar Refractivity 62.3165 cm3 Polarizability 22.920849 Å3
Polar Surface Area 114.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C10H13N5O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8691 external link
Application
Metacavir (6-O-methyl-2′, 3′-dideoxyguanosine) is a reverse transcriptase inhibitor with potent activity against hepatitis B virus (HBV); it is a prodrug that is activated in vivo by demethylation and conversion to 2′, 3′-dideoxyguanosine.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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