8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione

C21H36N6O3+2 — CID 7006050

IUPAC8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
SMILESC[C@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)C1
InChIInChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3/p+2/t15-,16-/m0/s1
InChIKeyZNRWELKYFJBPSJ-HOTGVXAUSA-P
MW420.56 g/mol
LogP-2.59
Rot. Bonds5

About 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione

8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione (PubChem CID 7006050) has the molecular formula C21H36N6O3+2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
PubChem CID7006050
Molecular FormulaC21H36N6O3+2
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Name8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
SMILESC[C@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)C1
InChIInChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3/p+2/t15-,16-/m0/s1
InChIKeyZNRWELKYFJBPSJ-HOTGVXAUSA-P
XLogP-2.59
TPSA79.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
CID 7011770
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione
CID 6972453
1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7000249
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride
CID 110180450
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione?
The IUPAC name of 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione (CID 7006050) is 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione is C[C@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)C1.
What is the InChIKey of 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione?
The InChIKey is ZNRWELKYFJBPSJ-HOTGVXAUSA-P. The full InChI is InChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3/p+2/t15-,16-/m0/s1.
What are the key properties of 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione?
8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione has a molecular weight of 420.56 g/mol, XLogP of -2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione is sourced from PubChem (CID 7006050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).