8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione

C16H26N4O4 — CID 139612140

IUPAC8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
SMILESCCOCc1nc2c([nH]1)c(=O)n(CCCCC(C)(C)O)c(=O)n2C
InChIInChI=1S/C16H26N4O4/c1-5-24-10-11-17-12-13(18-11)19(4)15(22)20(14(12)21)9-7-6-8-16(2,3)23/h23H,5-10H2,1-4H3,(H,17,18)
InChIKeyMVCJUWDSUNDGMR-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.90
Rot. Bonds8

About 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione

8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 139612140) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
PubChem CID139612140
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
SMILESCCOCc1nc2c([nH]1)c(=O)n(CCCCC(C)(C)O)c(=O)n2C
InChIInChI=1S/C16H26N4O4/c1-5-24-10-11-17-12-13(18-11)19(4)15(22)20(14(12)21)9-7-6-8-16(2,3)23/h23H,5-10H2,1-4H3,(H,17,18)
InChIKeyMVCJUWDSUNDGMR-UHFFFAOYSA-N
XLogP0.90
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
CID 54535348
1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
CID 71083227
8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
CID 54426005
8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
CID 82465244
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
sodium;hydride;8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 173252917
8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239926
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507

Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione (CID 139612140) is 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione is CCOCc1nc2c([nH]1)c(=O)n(CCCCC(C)(C)O)c(=O)n2C.
What is the InChIKey of 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is MVCJUWDSUNDGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-24-10-11-17-12-13(18-11)19(4)15(22)20(14(12)21)9-7-6-8-16(2,3)23/h23H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione?
8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 338.41 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 139612140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).