1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione

C18H30N6O4+2 — CID 7010809

IUPAC1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[NH+]3CCOCC3)n2CC[NH+]2CCOCC2)n(C)c1=O
InChIInChI=1S/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3/p+2
InChIKeyFMNIBPJRQMTRRS-UHFFFAOYSA-P
MW394.48 g/mol
LogP-4.24
Rot. Bonds5

About 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione (PubChem CID 7010809) has the molecular formula C18H30N6O4+2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
PubChem CID7010809
Molecular FormulaC18H30N6O4+2
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Name1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[NH+]3CCOCC3)n2CC[NH+]2CCOCC2)n(C)c1=O
InChIInChI=1S/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3/p+2
InChIKeyFMNIBPJRQMTRRS-UHFFFAOYSA-P
XLogP-4.24
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 5-4.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

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-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione
CID 6972453
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
1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7000249
3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione
CID 4569857
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione
CID 7011665
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
CID 7011770
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione (CID 7010809) is 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(C[NH+]3CCOCC3)n2CC[NH+]2CCOCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione?
The InChIKey is FMNIBPJRQMTRRS-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3/p+2.
What are the key properties of 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione has a molecular weight of 394.48 g/mol, XLogP of -4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 7010809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).