8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione

C21H29N7O3S — CID 41106072

About 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione

8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 41106072) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 41106072
• Molecular Formula: C21H29N7O3S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.21
• IUPAC Name: 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1cc(C)nc(SCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1
• InChI: InChI=1S/C21H29N7O3S/c1-12-9-13(2)23-19(22-12)32-8-7-28-16-17(25(5)21(30)26(6)18(16)29)24-20(28)27-10-14(3)31-15(4)11-27/h9,14-15H,7-8,10-11H2,1-6H3/t14-,15-/m1/s1
• InChIKey: ZFTXDQKJFOSJAH-HUUCEWRRSA-N
• XLogP: 1.25
• TPSA: 100.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione (CID 41106072) is 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione is Cc1cc(C)nc(SCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1.

What is the InChIKey of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is ZFTXDQKJFOSJAH-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-12-9-13(2)23-19(22-12)32-8-7-28-16-17(25(5)21(30)26(6)18(16)29)24-20(28)27-10-14(3)31-15(4)11-27/h9,14-15H,7-8,10-11H2,1-6H3/t14-,15-/m1/s1.

What are the key properties of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione?

8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 459.58 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41106072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).