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2850-36-4 | 1H-Purine-2,6-dione, 1,3-dibutyl-3,9-dihydro-
CAS No: 2850-36-4 Catalog No: AG002VKG MDL No:MFCD00798591
Product Description
Catalog Number:
AG002VKG
Chemical Name:
1H-Purine-2,6-dione, 1,3-dibutyl-3,9-dihydro-
CAS Number:
2850-36-4
Molecular Formula:
C13H20N4O2
Molecular Weight:
264.3235
MDL Number:
MFCD00798591
IUPAC Name:
1,3-dibutyl-7H-purine-2,6-dione
InChI:
InChI=1S/C13H20N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChI Key:
HDAPVDGMACVEKL-UHFFFAOYSA-N
SMILES:
CCCCn1c(=O)c2nc[nH]c2n(c1=O)CCCC
UNII:
IR9D2UGY27
NSC Number:
515484
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.159g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.329g/mol
Monoisotopic Mass:
264.159g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Synthesis and purine receptor affinity of 6-oxopurine nucleosides and nucleotides containing (N)-methanocarba-pseudoribose rings. | Bioorganic & medicinal chemistry letters 20010903 |
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