6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate

C18H29N5O5 — CID 22499073

IUPAC6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
SMILESCCOCn1c(NC)nc2c1c(=O)n(CCCCC(C)OC(C)=O)c(=O)n2C
InChIInChI=1S/C18H29N5O5/c1-6-27-11-23-14-15(20-17(23)19-4)21(5)18(26)22(16(14)25)10-8-7-9-12(2)28-13(3)24/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyGGTQXIMIIUKRGU-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.05
Rot. Bonds10

About 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate

6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate (PubChem CID 22499073) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate.

Molecular Properties

Compound Name6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
PubChem CID22499073
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
SMILESCCOCn1c(NC)nc2c1c(=O)n(CCCCC(C)OC(C)=O)c(=O)n2C
InChIInChI=1S/C18H29N5O5/c1-6-27-11-23-14-15(20-17(23)19-4)21(5)18(26)22(16(14)25)10-8-7-9-12(2)28-13(3)24/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyGGTQXIMIIUKRGU-UHFFFAOYSA-N
XLogP1.05
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide
CID 174470165
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate
CID 22631305
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118
8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
CID 69153971
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
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
6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate
CID 22499053
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
CID 82464795
7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione
CID 141061087
7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
CID 22499121
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289

Frequently Asked Questions

What is the IUPAC name of 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
The IUPAC name of 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate (CID 22499073) is 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate.
What is the SMILES notation for 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
The canonical SMILES for 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate is CCOCn1c(NC)nc2c1c(=O)n(CCCCC(C)OC(C)=O)c(=O)n2C.
What is the InChIKey of 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
The InChIKey is GGTQXIMIIUKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-6-27-11-23-14-15(20-17(23)19-4)21(5)18(26)22(16(14)25)10-8-7-9-12(2)28-13(3)24/h12H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate has a molecular weight of 395.46 g/mol, XLogP of 1.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate is sourced from PubChem (CID 22499073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).