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

C11H14N4O4S — CID 16739694

IUPACethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C11H14N4O4S/c1-3-5(9(17)19-4-2)20-11-12-6-7(14-11)13-10(18)15-8(6)16/h5H,3-4H2,1-2H3,(H3,12,13,14,15,16,18)
InChIKeyAMMYZUKARZSMPO-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.37
Rot. Bonds5

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

ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate (PubChem CID 16739694) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
PubChem CID16739694
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Nameethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C11H14N4O4S/c1-3-5(9(17)19-4-2)20-11-12-6-7(14-11)13-10(18)15-8(6)16/h5H,3-4H2,1-2H3,(H3,12,13,14,15,16,18)
InChIKeyAMMYZUKARZSMPO-UHFFFAOYSA-N
XLogP0.37
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630510
ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate
CID 114401850
methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630511
ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 100634550
ethyl (2R)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 100634561
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
ethyl 2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135487901
ethyl (2S)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833785
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate (CID 16739694) is ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate?
The InChIKey is AMMYZUKARZSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-3-5(9(17)19-4-2)20-11-12-6-7(14-11)13-10(18)15-8(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)sulfanyl]butanoate?
ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate has a molecular weight of 298.32 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate is sourced from PubChem (CID 16739694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).