| CAS Number | 1000932-99-9 |
| Catalog Number | AG019LH4 |
| Chemical Name | 3-(3,7-dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid |
| IUPAC Name | 3-(3,7-dibutyl-2,6-dioxopurin-8-yl)propanoic acid |
| InChI | InChI=1S/C16H24N4O4/c1-3-5-9-19-11(7-8-12(21)22)17-14-13(19)15(23)18-16(24)20(14)10-6-4-2/h3-10H2,1-2H3,(H,21,22)(H,18,23,24) |
| InChI Key | NGYGSIFVWFYKAC-UHFFFAOYSA-N |
| MDL Number | MFCD09971433 |
| Molecular Formula | C16H24N4O4 |
| Molecular Weight | 336.3862 |
| SMILES | CCCCN1C2=C(N(C(NC2=O)=O)CCCC)N=C1CCC(O)=O |
| Synonyms | 3-(3,7-dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid,
1000932-99-9,
AC1Q2WX1,
CTK6E2331,
ZINC20282098,
AKOS033869741,
MCULE-1999514160,
NE26828,
NCGC00290481-01,
EN300-31246,
AB01294924-01,
Z234969395,
|
| Complexity | 485 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 336.18g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 336.392g/mol |
| Monoisotopic Mass | 336.18g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number