| CAS Number | 100199-40-4 |
| Catalog Number | AG01CBDD(AGN-PC-0OPI2T) |
| Chemical Name | 6H-PURIN-6-ONE,2-AMINO-9-[4-CHLORO-3-(HYDROXYMETHYL)BUTYL]-1,9-DIHYDRO- |
| IUPAC Name | 2-amino-9-[3-(chloromethyl)-4-hydroxybutyl]-1H-purin-6-one |
| InChI | InChI=1S/C10H14ClN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18) |
| InChI Key | KUNXFLMNYSWWKC-UHFFFAOYSA-N |
| Molecular Formula | C10H14ClN5O2 |
| Molecular Weight | 271.7035 |
| SMILES | NC=1NC(C=2N=CN(C2N1)CCC(CCl)CO)=O |
| Synonyms | SCHEMBL10496817,
Dehydroxy-(chloro) Penciclovir; Penciclovir Impurity A,
100199-40-4,
2-amino-9-(4-chloro-3-(hydroxymethyl)butyl)-1,9-dihydro-6H-purin-6-one; 9-[4'-Chloro-3'-(hydroxymethyl)butyl]guanine,
|
| Complexity | 351 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.083602g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.7g/mol |
| Monoisotopic Mass | 271.083602g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 106Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number