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2140-11-6 molecular structure
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9-[6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 102900
Molecular Formular: C13H16N4O5
Molecular Mass: 308.28994
Monoisotopic Mass: 308.11206963
SMILES and InChIs

SMILES:
CC1(C)OC2C(CO)OC(C2O1)n1cnc2c1nc[nH]c2=O
Canonical SMILES:
OCC1OC(C2C1OC(O2)(C)C)n1cnc2c1nc[nH]c2=O
InChI:
InChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)
InChIKey:
LIEKLUBCIPVWQD-UHFFFAOYSA-N

Cite this record

CBID:102900 http://www.chembase.cn/molecule-102900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
9-[6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
Synonyms
2',3'-O-ISOPROPYLIDENE INOSINE
2',3'-ISOPROPYLIDENEINOSINE
CAS Number
2140-11-6
EC Number
218-388-7
PubChem SID
162090099
PubChem CID
232480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 232480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.933928  H Acceptors
H Donor LogD (pH = 5.5) -0.77625996 
LogD (pH = 7.4) -0.78718656  Log P -0.77611345 
Molar Refractivity 73.538795 cm3 Polarizability 28.020008 Å3
Polar Surface Area 107.2 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

MP Biomedicals MP Biomedicals
MP Biomedicals - 02105145 external link
Crystalline
MP Biomedicals - 05201770 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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