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

C15H21N5O4 — CID 847167

IUPACmethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H21N5O4/c1-18-12-11(13(22)17-15(18)23)20(9-10(21)24-2)14(16-12)19-7-5-3-4-6-8-19/h3-9H2,1-2H3,(H,17,22,23)
InChIKeyRHHVAIGGJYMNRB-UHFFFAOYSA-N
MW335.36 g/mol
LogP-0.02
Rot. Bonds3

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

methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 847167) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
PubChem CID847167
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Namemethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H21N5O4/c1-18-12-11(13(22)17-15(18)23)20(9-10(21)24-2)14(16-12)19-7-5-3-4-6-8-19/h3-9H2,1-2H3,(H,17,22,23)
InChIKeyRHHVAIGGJYMNRB-UHFFFAOYSA-N
XLogP-0.02
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate (CID 847167) is methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is RHHVAIGGJYMNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-18-12-11(13(22)17-15(18)23)20(9-10(21)24-2)14(16-12)19-7-5-3-4-6-8-19/h3-9H2,1-2H3,(H,17,22,23).
What are the key properties of methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 335.36 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 847167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).