Home > Compound List > Compound details
162254171 molecular structure
click picture or here to close

(2R,3R,5R)-5-(4-amino-2,6-dimethyl-7-oxo-7,8-dihydropteridin-8-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate

ChemBase ID: 160036
Molecular Formular: C29H29N5O6
Molecular Mass: 543.57046
Monoisotopic Mass: 543.21178367
SMILES and InChIs

SMILES:
[C@H]1(C[C@@H](O[C@@H]1COC(=O)c1ccc(cc1)C)n1c2c(nc(c1=O)C)c(nc(n2)C)N)OC(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)C(=O)OC[C@H]1O[C@H](C[C@H]1OC(=O)c1ccc(cc1)C)n1c(=O)c(C)nc2c1nc(C)nc2N
InChI:
InChI=1S/C29H29N5O6/c1-15-5-9-19(10-6-15)28(36)38-14-22-21(40-29(37)20-11-7-16(2)8-12-20)13-23(39-22)34-26-24(31-17(3)27(34)35)25(30)32-18(4)33-26/h5-12,21-23H,13-14H2,1-4H3,(H2,30,32,33)/t21-,22-,23-/m1/s1
InChIKey:
MAUGLQULZORVQO-DNVJHFABSA-N

Cite this record

CBID:160036 http://www.chembase.cn/molecule-160036.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,5R)-5-(4-amino-2,6-dimethyl-7-oxo-7,8-dihydropteridin-8-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
IUPAC Traditional name
(2R,3R,5R)-5-(4-amino-2,6-dimethyl-7-oxopteridin-8-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
Synonyms
4-Amino-2,6-dimethyl-8-(2'-deoxy-3',5'-di-O-toluoyl-β-D-ribofuranosyl)-7(8H)-pteridone
PubChem SID
162254171
PubChem CID
71313209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A605174 external link Add to cart
PubChem 71313209 external link
Data Source Data ID Price
TRC
A605174 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.119766  H Acceptors
H Donor LogD (pH = 5.5) 4.8540797 
LogD (pH = 7.4) 4.855413  Log P 4.85543 
Molar Refractivity 148.6019 cm3 Polarizability 55.25687 Å3
Polar Surface Area 146.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanolq expand Show data source
Apperance
Light Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A605174 external link
A highly fluorescent adenosine analogue.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle