7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione

C18H27N5O3S — CID 7116557

IUPAC7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCC[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIInChI=1S/C18H27N5O3S/c1-5-12-9-7-8-10-23(12)13(24)11-27-17-19-15-14(22(17)6-2)16(25)21(4)18(26)20(15)3/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyLZIVRFLLACLXOW-GFCCVEGCSA-N
MW393.51 g/mol
LogP1.34
Rot. Bonds5

About 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione

7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione (PubChem CID 7116557) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
PubChem CID7116557
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCC[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIInChI=1S/C18H27N5O3S/c1-5-12-9-7-8-10-23(12)13(24)11-27-17-19-15-14(22(17)6-2)16(25)21(4)18(26)20(15)3/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyLZIVRFLLACLXOW-GFCCVEGCSA-N
XLogP1.34
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione (CID 7116557) is 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione is CC[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC.
What is the InChIKey of 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is LZIVRFLLACLXOW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-5-12-9-7-8-10-23(12)13(24)11-27-17-19-15-14(22(17)6-2)16(25)21(4)18(26)20(15)3/h12H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 393.51 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7116557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).