8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C22H29N5O3 — CID 25346307

About 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 25346307) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 25346307
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1cccc(Cn2c(CN3C[C@@H](C)O[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C22H29N5O3/c1-14-7-6-8-17(9-14)12-27-18(13-26-10-15(2)30-16(3)11-26)23-20-19(27)21(28)25(5)22(29)24(20)4/h6-9,15-16H,10-13H2,1-5H3/t15-,16+
• InChIKey: VXMFVTHQARODSY-IYBDPMFKSA-N
• XLogP: 1.40
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 25346307) is 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The canonical SMILES for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(CN3C[C@@H](C)O[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The InChIKey is VXMFVTHQARODSY-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14-7-6-8-17(9-14)12-27-18(13-26-10-15(2)30-16(3)11-26)23-20-19(27)21(28)25(5)22(29)24(20)4/h6-9,15-16H,10-13H2,1-5H3/t15-,16+.

What are the key properties of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 411.51 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 25346307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).