methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate

C13H16N4O4 — CID 114401865

IUPACmethyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate
SMILESCOC(=O)C(c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)C1CCCC1
InChIInChI=1S/C13H16N4O4/c1-21-12(19)7(6-4-2-3-5-6)9-14-8-10(15-9)16-13(20)17-11(8)18/h6-7H,2-5H2,1H3,(H3,14,15,16,17,18,20)
InChIKeyQJKDOYQZQZSWLZ-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.39
Rot. Bonds3

About methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate

methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate (PubChem CID 114401865) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate
PubChem CID114401865
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Namemethyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate
SMILESCOC(=O)C(c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)C1CCCC1
InChIInChI=1S/C13H16N4O4/c1-21-12(19)7(6-4-2-3-5-6)9-14-8-10(15-9)16-13(20)17-11(8)18/h6-7H,2-5H2,1H3,(H3,14,15,16,17,18,20)
InChIKeyQJKDOYQZQZSWLZ-UHFFFAOYSA-N
XLogP0.39
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate?
The IUPAC name of methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate (CID 114401865) is methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate.
What is the SMILES notation for methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate?
The canonical SMILES for methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate is COC(=O)C(c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate?
The InChIKey is QJKDOYQZQZSWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-21-12(19)7(6-4-2-3-5-6)9-14-8-10(15-9)16-13(20)17-11(8)18/h6-7H,2-5H2,1H3,(H3,14,15,16,17,18,20).
What are the key properties of methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate?
methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate has a molecular weight of 292.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate is sourced from PubChem (CID 114401865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).