ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate

C11H14N4O4 — CID 114401850

IUPACethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C11H14N4O4/c1-3-5(10(17)19-4-2)7-12-6-8(13-7)14-11(18)15-9(6)16/h5H,3-4H2,1-2H3,(H3,12,13,14,15,16,18)
InChIKeyCKDRCJNHZFCBPR-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.00
Rot. Bonds4

About ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate

ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate (PubChem CID 114401850) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate
PubChem CID114401850
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Nameethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C11H14N4O4/c1-3-5(10(17)19-4-2)7-12-6-8(13-7)14-11(18)15-9(6)16/h5H,3-4H2,1-2H3,(H3,12,13,14,15,16,18)
InChIKeyCKDRCJNHZFCBPR-UHFFFAOYSA-N
XLogP-0.00
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
CID 16739694
8-(1-aminopentyl)-3,7-dihydropurine-2,6-dione
CID 114402395
8-(1-aminoethyl)-3,7-dihydropurine-2,6-dione
CID 114402270
8-[(1S)-1-hydroxyethyl]-3,7-dihydropurine-2,6-dione
CID 104921170
8-(3-amino-1-hydroxypropyl)-3,7-dihydropurine-2,6-dione
CID 107835469
N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide
CID 91222350
methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate
CID 114401865
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-pentoxy-3,7-dihydropurine-2,6-dione
CID 175770858
ethyl 2-(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)hexanoate
CID 119090883
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate?
The IUPAC name of ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate (CID 114401850) is ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate.
What is the SMILES notation for ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate?
The canonical SMILES for ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate is CCOC(=O)C(CC)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate?
The InChIKey is CKDRCJNHZFCBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-3-5(10(17)19-4-2)7-12-6-8(13-7)14-11(18)15-9(6)16/h5H,3-4H2,1-2H3,(H3,12,13,14,15,16,18).
What are the key properties of ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate?
ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate has a molecular weight of 266.26 g/mol, XLogP of -0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate is sourced from PubChem (CID 114401850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).