[Synonyms]
ZINC00880921
[Structure]
![ZINC00880921 8-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulf](/file/upload/dataimg/114/1138456.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 8-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,
3-dimethyl-7-propylpurine-2,6-dione
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)N3C(CCCC3C)C)N(C(=O)N(C2=O)C)C
Isomeric SMILES: CCCN1C2=C(N=C1SCC(=O)N3[C@H](CCC[C@@H]3C)C)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C19H29N5O3S/c1-6-10-23-15-16(21(4)19(27)22(5)17(15)26)20-18(23)
28-11-14(25)24-12(2)8-7-9-13(24)3/h12-13H,6-11H2,1-5H3/t12-,13-/m0/s1
ZINC00880921
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 407.53026 [g/mol] |
| Molecular Formula | C19H29N5O3S |
| XLogP | 1.9 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 407.199111 |
| MonoIsotopic Mass | 407.199111 |
| Topological Polar Surface Area | 78.8 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 623 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 2 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 8-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,
3-dimethyl-7-propylpurine-2,6-dione
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)N3C(CCCC3C)C)N(C(=O)N(C2=O)C)C
Isomeric SMILES: CCCN1C2=C(N=C1SCC(=O)N3[C@H](CCC[C@@H]3C)C)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C19H29N5O3S/c1-6-10-23-15-16(21(4)19(27)22(5)17(15)26)20-18(23)
28-11-14(25)24-12(2)8-7-9-13(24)3/h12-13H,6-11H2,1-5H3/t12-,13-/m0/s1
