methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate

C13H17N5O5 — CID 847166

IUPACmethyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
SMILESCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17N5O5/c1-16-10-9(11(20)15-13(16)21)18(7-8(19)22-2)12(14-10)17-3-5-23-6-4-17/h3-7H2,1-2H3,(H,15,20,21)
InChIKeyGWJSXFITWCDWOZ-UHFFFAOYSA-N
MW323.31 g/mol
LogP-1.57
Rot. Bonds3

About methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate

methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate (PubChem CID 847166) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
PubChem CID847166
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
SMILESCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17N5O5/c1-16-10-9(11(20)15-13(16)21)18(7-8(19)22-2)12(14-10)17-3-5-23-6-4-17/h3-7H2,1-2H3,(H,15,20,21)
InChIKeyGWJSXFITWCDWOZ-UHFFFAOYSA-N
XLogP-1.57
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate (CID 847166) is methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate is COC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is GWJSXFITWCDWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-16-10-9(11(20)15-13(16)21)18(7-8(19)22-2)12(14-10)17-3-5-23-6-4-17/h3-7H2,1-2H3,(H,15,20,21).
What are the key properties of methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 323.31 g/mol, XLogP of -1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 847166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).