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25442-42-6 molecular structure
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(1R,9R,10R)-4-methyl-10-[(triphenylmethoxy)methyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

ChemBase ID: 179304
Molecular Formular: C29H26N2O4
Molecular Mass: 466.52774
Monoisotopic Mass: 466.18925732
SMILES and InChIs

SMILES:
[C@@H]12C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(nc(=O)c(c1)C)O2
Canonical SMILES:
O=c1nc2O[C@@H]3C[C@H](n2cc1C)O[C@@H]3COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C29H26N2O4/c1-20-18-31-26-17-24(35-28(31)30-27(20)32)25(34-26)19-33-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1
InChIKey:
BNYSGZUWMUNZBM-TWJOJJKGSA-N

Cite this record

CBID:179304 http://www.chembase.cn/molecule-179304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10R)-4-methyl-10-[(triphenylmethoxy)methyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
IUPAC Traditional name
(1R,9R,10R)-4-methyl-10-[(triphenylmethoxy)methyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
Synonyms
2,3'-Anhydro-1-(2-deoxy-5-O-trityl-.beta.-D-threo-pentofuranosyl)thymine
(2R,3R,5R)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one
5-O-Trityl-2,3'-anhydrothymidine
CAS Number
25442-42-6
PubChem SID
164235214
PubChem CID
10863582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T887175 external link Add to cart
PubChem 10863582 external link
Data Source Data ID Price
TRC
T887175 external link Add to cart Please log in.
Data Source Data ID
PubChem 10863582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8293333  LogD (pH = 7.4) 5.8293333 
Log P 5.8293333  Molar Refractivity 132.423 cm3
Polarizability 51.340553 Å3 Polar Surface Area 60.36 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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