7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C19H32N5O2+ — CID 7366490

IUPAC7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(C[NH+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H31N5O2/c1-6-7-8-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t13-,14+
InChIKeyGBSIJVCCMKWTAN-OKILXGFUSA-O
MW362.50 g/mol
LogP0.29
Rot. Bonds5

About 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7366490) has the molecular formula C19H32N5O2+ and a molecular weight of 362.50 g/mol. Its IUPAC name is 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7366490
Molecular FormulaC19H32N5O2+
Molecular Weight362.50 g/mol
Exact Mass362.26
IUPAC Name7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(C[NH+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H31N5O2/c1-6-7-8-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t13-,14+
InChIKeyGBSIJVCCMKWTAN-OKILXGFUSA-O
XLogP0.29
TPSA66.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
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
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
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
CID 7011770
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916
7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 7006328
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 5129241
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 7366490) is 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCCCn1c(C[NH+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GBSIJVCCMKWTAN-OKILXGFUSA-O. The full InChI is InChI=1S/C19H31N5O2/c1-6-7-8-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t13-,14+.
What are the key properties of 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 362.50 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7366490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).