7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione

C17H28N5O3+ — CID 7011770

IUPAC7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
SMILESCOCCn1c(C[NH+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O3/c1-12-6-5-7-21(10-12)11-13-18-15-14(22(13)8-9-25-4)16(23)20(3)17(24)19(15)2/h12H,5-11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyZXNXNHOBKPKQSY-LBPRGKRZSA-O
MW350.44 g/mol
LogP-1.11
Rot. Bonds5

About 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione

7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione (PubChem CID 7011770) has the molecular formula C17H28N5O3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
PubChem CID7011770
Molecular FormulaC17H28N5O3+
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Name7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
SMILESCOCCn1c(C[NH+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O3/c1-12-6-5-7-21(10-12)11-13-18-15-14(22(13)8-9-25-4)16(23)20(3)17(24)19(15)2/h12H,5-11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyZXNXNHOBKPKQSY-LBPRGKRZSA-O
XLogP-1.11
TPSA75.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690
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
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione
CID 7011665
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 4893251
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione (CID 7011770) is 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione is COCCn1c(C[NH+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione?
The InChIKey is ZXNXNHOBKPKQSY-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H27N5O3/c1-12-6-5-7-21(10-12)11-13-18-15-14(22(13)8-9-25-4)16(23)20(3)17(24)19(15)2/h12H,5-11H2,1-4H3/p+1/t12-/m0/s1.
What are the key properties of 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione?
7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione has a molecular weight of 350.44 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 7011770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).