1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione

C16H26N5O3S+ — CID 6972453

IUPAC1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC[NH+]2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H25N5O3S/c1-4-5-21-12-13(18(2)16(23)19(3)14(12)22)17-15(21)25-11-8-20-6-9-24-10-7-20/h4-11H2,1-3H3/p+1
InChIKeyADAQIYFLSZAPAL-UHFFFAOYSA-O
MW368.48 g/mol
LogP-1.15
Rot. Bonds6

About 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione

1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione (PubChem CID 6972453) has the molecular formula C16H26N5O3S+ and a molecular weight of 368.48 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione
PubChem CID6972453
Molecular FormulaC16H26N5O3S+
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC[NH+]2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H25N5O3S/c1-4-5-21-12-13(18(2)16(23)19(3)14(12)22)17-15(21)25-11-8-20-6-9-24-10-7-20/h4-11H2,1-3H3/p+1
InChIKeyADAQIYFLSZAPAL-UHFFFAOYSA-O
XLogP-1.15
TPSA75.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7000249
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271
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-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione (CID 6972453) is 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione is CCCn1c(SCC[NH+]2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione?
The InChIKey is ADAQIYFLSZAPAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N5O3S/c1-4-5-21-12-13(18(2)16(23)19(3)14(12)22)17-15(21)25-11-8-20-6-9-24-10-7-20/h4-11H2,1-3H3/p+1.
What are the key properties of 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione?
1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione has a molecular weight of 368.48 g/mol, XLogP of -1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 6972453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).