7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

C18H30N5O3+ — CID 7008506

IUPAC7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(C[NH+]2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O3/c1-6-7-8-23-14(11-22-9-12(2)26-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t12-,13-/m1/s1
InChIKeyALAIZEVMWNUMNK-CHWSQXEVSA-O
MW364.47 g/mol
LogP-0.57
Rot. Bonds5

About 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7008506) has the molecular formula C18H30N5O3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7008506
Molecular FormulaC18H30N5O3+
Molecular Weight364.47 g/mol
Exact Mass364.23
IUPAC Name7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(C[NH+]2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O3/c1-6-7-8-23-14(11-22-9-12(2)26-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t12-,13-/m1/s1
InChIKeyALAIZEVMWNUMNK-CHWSQXEVSA-O
XLogP-0.57
TPSA75.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 5129241
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
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
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
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
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
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 7008506) is 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCCCn1c(C[NH+]2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ALAIZEVMWNUMNK-CHWSQXEVSA-O. The full InChI is InChI=1S/C18H29N5O3/c1-6-7-8-23-14(11-22-9-12(2)26-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t12-,13-/m1/s1.
What are the key properties of 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 364.47 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7008506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).