ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate

C20H19N5O6S — CID 55509122

IUPACethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(COC(=O)CCn3cnc4sccc4c3=O)nc(N)c12
InChIInChI=1S/C20H19N5O6S/c1-3-29-20(28)14-10(2)31-17-15(14)16(21)23-12(24-17)8-30-13(26)4-6-25-9-22-18-11(19(25)27)5-7-32-18/h5,7,9H,3-4,6,8H2,1-2H3,(H2,21,23,24)
InChIKeyLZZIUONSYHRYMZ-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.20
Rot. Bonds7

About ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 55509122) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID55509122
Molecular FormulaC20H19N5O6S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Nameethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(COC(=O)CCn3cnc4sccc4c3=O)nc(N)c12
InChIInChI=1S/C20H19N5O6S/c1-3-29-20(28)14-10(2)31-17-15(14)16(21)23-12(24-17)8-30-13(26)4-6-25-9-22-18-11(19(25)27)5-7-32-18/h5,7,9H,3-4,6,8H2,1-2H3,(H2,21,23,24)
InChIKeyLZZIUONSYHRYMZ-UHFFFAOYSA-N
XLogP2.20
TPSA152.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate (CID 55509122) is ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(COC(=O)CCn3cnc4sccc4c3=O)nc(N)c12.
What is the InChIKey of ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LZZIUONSYHRYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S/c1-3-29-20(28)14-10(2)31-17-15(14)16(21)23-12(24-17)8-30-13(26)4-6-25-9-22-18-11(19(25)27)5-7-32-18/h5,7,9H,3-4,6,8H2,1-2H3,(H2,21,23,24).
What are the key properties of ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 55509122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).