| CAS Number | 502421-44-5 |
| Catalog Number | AG00DFFQ(AGN-PC-0S767W) |
| Chemical Name | N-t-Boc Valacyclovir |
| EC Number | 610-513-7 |
| IUPAC Name | 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate |
| InChI | InChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)/t11-/m0/s1 |
| InChI Key | FGLBYLSLCQBNHV-NSHDSACASA-N |
| MDL Number | MFCD12911413 |
| Molecular Formula | C18H28N6O6 |
| Molecular Weight | 424.4515 |
| SMILES | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N |
| Synonyms | N-t-Boc Valacyclovir,
502421-44-5,
SCHEMBL6340456,
DTXSID10436492,
ZINC34391297,
AKOS027301366,
FT-0663572,
N-tert-Butoxycarbonyl-L-valine-2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl Ester,
CID10180697,
CID 10180697,
L-valine,N-[(1,2-dimethylethoxy)carbonyl]-2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methyoxy]ethylester,
|
| Complexity | 677 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 424.207g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 424.458g/mol |
| Monoisotopic Mass | 424.207g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 159A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number