[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]
![ZINC00880921 8-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulf](/file/upload/dataimg/114/1138456.png)
[ 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