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3608-58-0 molecular structure
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9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one

ChemBase ID: 104886
Molecular Formular: C10H13N5O4
Molecular Mass: 267.24132
Monoisotopic Mass: 267.09675392
SMILES and InChIs

SMILES:
OCC1CC(O)C(O1)n1cnc2c1[nH]c(=N)[nH]c2=O
Canonical SMILES:
OCC1CC(C(O1)n1cnc2c1[nH]c(=N)[nH]c2=O)O
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:104886 http://www.chembase.cn/molecule-104886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
IUPAC Traditional name
9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one
Synonyms
3'-DEOXYGUANOSINE
CAS Number
3608-58-0
PubChem SID
162091810
PubChem CID
4238386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157550 external link Add to cart Please log in.
Data Source Data ID
PubChem 4238386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.248867  H Acceptors
H Donor LogD (pH = 5.5) -1.1034652 
LogD (pH = 7.4) -1.1039305  Log P -1.103376 
Molar Refractivity 73.5834 cm3 Polarizability 23.632555 Å3
Polar Surface Area 132.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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