ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate

C11H15N3O5S2 — CID 115330645

IUPACethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CS(=O)(=O)CC2O)nc1N
InChIInChI=1S/C11H15N3O5S2/c1-2-19-10(16)6-3-13-11(14-9(6)12)20-8-5-21(17,18)4-7(8)15/h3,7-8,15H,2,4-5H2,1H3,(H2,12,13,14)
InChIKeyNWHZTJVIOLLJES-UHFFFAOYSA-N
MW333.39 g/mol
LogP-0.51
Rot. Bonds4

About ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate (PubChem CID 115330645) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate
PubChem CID115330645
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Nameethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CS(=O)(=O)CC2O)nc1N
InChIInChI=1S/C11H15N3O5S2/c1-2-19-10(16)6-3-13-11(14-9(6)12)20-8-5-21(17,18)4-7(8)15/h3,7-8,15H,2,4-5H2,1H3,(H2,12,13,14)
InChIKeyNWHZTJVIOLLJES-UHFFFAOYSA-N
XLogP-0.51
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate (CID 115330645) is ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CS(=O)(=O)CC2O)nc1N.
What is the InChIKey of ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is NWHZTJVIOLLJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c1-2-19-10(16)6-3-13-11(14-9(6)12)20-8-5-21(17,18)4-7(8)15/h3,7-8,15H,2,4-5H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 333.39 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 115330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).