methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C10H12N4O4 — CID 847172

IUPACmethyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O4/c1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)18-3/h5H,4H2,1-3H3
InChIKeyOLVYPCHDIOWXLZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.39
Rot. Bonds2

About methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 847172) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID847172
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O4/c1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)18-3/h5H,4H2,1-3H3
InChIKeyOLVYPCHDIOWXLZ-UHFFFAOYSA-N
XLogP-1.39
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 847172) is methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is OLVYPCHDIOWXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)18-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 252.23 g/mol, XLogP of -1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 847172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).