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3608-58-0 molecular structure
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2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

ChemBase ID: 133146
Molecular Formular: C10H13N5O4
Molecular Mass: 267.24132
Monoisotopic Mass: 267.09675392
SMILES and InChIs

SMILES:
c1nc2c(n1C1C(CC(O1)CO)O)[nH]c(nc2=O)N
Canonical SMILES:
Nc1nc(=O)c2c([nH]1)n(C1OC(CC1O)CO)cn2
InChI:
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)
InChIKey:
OROIAVZITJBGSM-UHFFFAOYSA-N

Cite this record

CBID:133146 http://www.chembase.cn/molecule-133146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
IUPAC Traditional name
2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
Synonyms
3′-Deoxyguanosine
CAS Number
3608-58-0
MDL Number
MFCD00079149
PubChem SID
24894100
162227423
PubChem CID
4238386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D7285 external link Add to cart Please log in.
Data Source Data ID
PubChem 4238386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9819307  H Acceptors
H Donor LogD (pH = 5.5) -1.5003136 
LogD (pH = 7.4) -1.5938604  Log P -1.4983127 
Molar Refractivity 63.0906 cm3 Polarizability 23.80684 Å3
Polar Surface Area 134.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D7285 external link
Application
3′-Deoxyguanosine (3dG) is used as a complexing ligand for enzymes, such as purine nucleoside phosphorylase (PNP), and receptors, such as G-coupled receptors, to enable structure analysis. 3′-Deoxyguanosine may be used to selectively impair transcription but not polyadenylation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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