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136207-52-8 molecular structure
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9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-2,3,6,9-tetrahydro-1H-purin-6-one

ChemBase ID: 167555
Molecular Formular: C15H22N4O5
Molecular Mass: 338.35898
Monoisotopic Mass: 338.15901982
SMILES and InChIs

SMILES:
[C@H]12C([C@H](O[C@H]1n1cnc3c1NC(NC3=O)(C)C)CO)OC(O2)(C)C
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cnc2c1NC(C)(C)NC2=O
InChI:
InChI=1S/C15H22N4O5/c1-14(2)17-11-8(12(21)18-14)16-6-19(11)13-10-9(7(5-20)22-13)23-15(3,4)24-10/h6-7,9-10,13,17,20H,5H2,1-4H3,(H,18,21)/t7-,9?,10+,13-/m1/s1
InChIKey:
DAXMFWLPRKEFFI-CXOKJZQJSA-N

Cite this record

CBID:167555 http://www.chembase.cn/molecule-167555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-2,3,6,9-tetrahydro-1H-purin-6-one
IUPAC Traditional name
9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
Synonyms
5-Amino-1-(2,3:N,N-di-O-isopropylidene-β-D-ribofuranosyl)imidazole-4-carboxamide
2,3-Dihydro-2,2-dimethyl-2',3'-O-(1-methylethylidene)inosine
2,3-Dihydro-2,2-dimethyl-2',3'-O-(1-isopropylidene)inosine
CAS Number
136207-52-8
PubChem SID
162261688
PubChem CID
71316146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448835 external link Add to cart
PubChem 71316146 external link
Data Source Data ID Price
TRC
D448835 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.274061  H Acceptors
H Donor LogD (pH = 5.5) 0.037010554 
LogD (pH = 7.4) 0.08500109  Log P 0.085656695 
Molar Refractivity 83.5709 cm3 Polarizability 32.075607 Å3
Polar Surface Area 106.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Beige Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D448835 external link
Protected 2,3-Dihydro-2,2-dimethylinosine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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