[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate

C17H21N3O6S — CID 159298897

IUPAC[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
SMILESCC[C@@H]([C@@H]1C[C@H]([C@@H](O1)N2C3=NC(=NC=C3SC2=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C17H21N3O6S/c1-5-11(24-9(3)21)12-6-13(25-10(4)22)16(26-12)20-15-14(27-17(20)23)7-18-8(2)19-15/h7,11-13,16H,5-6H2,1-4H3/t11-,12-,13+,16+/m0/s1
InChIKeyMXNYWLNIGSZHJY-BCUIYNNISA-N
MW395.40 g/mol
LogP1.90
Rot. Bonds7

About [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate

[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate (PubChem CID 159298897) has the molecular formula C17H21N3O6S and a molecular weight of 395.40 g/mol. Its IUPAC name is [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
PubChem CID159298897
Molecular FormulaC17H21N3O6S
Molecular Weight395.40 g/mol
Exact Mass395.12
IUPAC Name[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
SMILESCC[C@@H]([C@@H]1C[C@H]([C@@H](O1)N2C3=NC(=NC=C3SC2=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C17H21N3O6S/c1-5-11(24-9(3)21)12-6-13(25-10(4)22)16(26-12)20-15-14(27-17(20)23)7-18-8(2)19-15/h7,11-13,16H,5-6H2,1-4H3/t11-,12-,13+,16+/m0/s1
InChIKeyMXNYWLNIGSZHJY-BCUIYNNISA-N
XLogP1.90
TPSA133.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity605

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate (CID 159298897) is [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate is CC[C@@H]([C@@H]1C[C@H]([C@@H](O1)N2C3=NC(=NC=C3SC2=O)C)OC(=O)C)OC(=O)C.
What is the InChIKey of [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
The InChIKey is MXNYWLNIGSZHJY-BCUIYNNISA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-5-11(24-9(3)21)12-6-13(25-10(4)22)16(26-12)20-15-14(27-17(20)23)7-18-8(2)19-15/h7,11-13,16H,5-6H2,1-4H3/t11-,12-,13+,16+/m0/s1.
What are the key properties of [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate has a molecular weight of 395.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 159298897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).