3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione

C14H22N5O3+ — CID 4569857

IUPAC3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione
SMILESCCCn1c(C[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-3-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)16-14(21)17(12)2/h3-9H2,1-2H3,(H,16,20,21)/p+1
InChIKeyUUNSOILUNAIDHK-UHFFFAOYSA-O
MW308.36 g/mol
LogP-1.75
Rot. Bonds4

About 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione

3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione (PubChem CID 4569857) has the molecular formula C14H22N5O3+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione
PubChem CID4569857
Molecular FormulaC14H22N5O3+
Molecular Weight308.36 g/mol
Exact Mass308.17
IUPAC Name3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione
SMILESCCCn1c(C[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-3-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)16-14(21)17(12)2/h3-9H2,1-2H3,(H,16,20,21)/p+1
InChIKeyUUNSOILUNAIDHK-UHFFFAOYSA-O
XLogP-1.75
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-amino-3-methyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 66485145
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4897081
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
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-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione (CID 4569857) is 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione is CCCn1c(C[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione?
The InChIKey is UUNSOILUNAIDHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N5O3/c1-3-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)16-14(21)17(12)2/h3-9H2,1-2H3,(H,16,20,21)/p+1.
What are the key properties of 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione?
3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione has a molecular weight of 308.36 g/mol, XLogP of -1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 4569857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).