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961-07-9 molecular structure
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2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 102399
Molecular Formular: C10H13N5O4
Molecular Mass: 267.24132
Monoisotopic Mass: 267.09675392
SMILES and InChIs

SMILES:
Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1
Canonical SMILES:
OCC1OC(CC1O)n1cnc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)
InChIKey:
YKBGVTZYEHREMT-UHFFFAOYSA-N

Cite this record

CBID:102399 http://www.chembase.cn/molecule-102399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Synonyms
9-(2-Deoxy-β-D-ribofuranosyl)guanine
Guanine-2'-deoxyriboside
2'-DEOXYGUANOSINE
CAS Number
961-07-9
EC Number
213-505-8
PubChem SID
162088436
PubChem CID
638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.158529  H Acceptors
H Donor LogD (pH = 5.5) -1.8056743 
LogD (pH = 7.4) -1.8062477  Log P -1.8055801 
Molar Refractivity 63.1104 cm3 Polarizability 23.620188 Å3
Polar Surface Area 134.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
MF8760000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Purity
99-100% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101489 external link
Crystalline
Purity: 99-100%
MP Biomedicals - 02194656 external link
Cell Culture Reagent
Crystalline
Purity: 99-100%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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