3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione

C19H31N5O3 — CID 3065137

IUPAC3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
SMILESCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H31N5O3/c1-3-4-5-6-7-8-9-10-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23-11-13-27-14-12-23/h3-14H2,1-2H3,(H,21,25,26)
InChIKeyYCZBVQMWQFKDCG-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.01
Rot. Bonds9

About 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione

3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione (PubChem CID 3065137) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
PubChem CID3065137
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
SMILESCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H31N5O3/c1-3-4-5-6-7-8-9-10-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23-11-13-27-14-12-23/h3-14H2,1-2H3,(H,21,25,26)
InChIKeyYCZBVQMWQFKDCG-UHFFFAOYSA-N
XLogP2.01
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione (CID 3065137) is 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione is CCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione?
The InChIKey is YCZBVQMWQFKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-4-5-6-7-8-9-10-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23-11-13-27-14-12-23/h3-14H2,1-2H3,(H,21,25,26).
What are the key properties of 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione?
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione has a molecular weight of 377.49 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione is sourced from PubChem (CID 3065137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).