methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate

C14H18N4O4S2 — CID 134310306

IUPACmethyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate
SMILESCCC1OC(n2c(=O)sc3c(C)nc(N)nc32)C(CC(=O)OC)S1
InChIInChI=1S/C14H18N4O4S2/c1-4-9-22-12(7(23-9)5-8(19)21-3)18-11-10(24-14(18)20)6(2)16-13(15)17-11/h7,9,12H,4-5H2,1-3H3,(H2,15,16,17)
InChIKeyGRJLPVKTABIVFV-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate

methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate (PubChem CID 134310306) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate
PubChem CID134310306
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Namemethyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate
SMILESCCC1OC(n2c(=O)sc3c(C)nc(N)nc32)C(CC(=O)OC)S1
InChIInChI=1S/C14H18N4O4S2/c1-4-9-22-12(7(23-9)5-8(19)21-3)18-11-10(24-14(18)20)6(2)16-13(15)17-11/h7,9,12H,4-5H2,1-3H3,(H2,15,16,17)
InChIKeyGRJLPVKTABIVFV-UHFFFAOYSA-N
XLogP1.67
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate?
The IUPAC name of methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate (CID 134310306) is methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate is CCC1OC(n2c(=O)sc3c(C)nc(N)nc32)C(CC(=O)OC)S1.
What is the InChIKey of methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate?
The InChIKey is GRJLPVKTABIVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-4-9-22-12(7(23-9)5-8(19)21-3)18-11-10(24-14(18)20)6(2)16-13(15)17-11/h7,9,12H,4-5H2,1-3H3,(H2,15,16,17).
What are the key properties of methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate?
methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate has a molecular weight of 370.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-1,3-oxathiolan-4-yl]acetate is sourced from PubChem (CID 134310306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).