[(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](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)sc3cnc(C)nc32)O1
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
MW395.44 g/mol
LogP1.72
Rot. Bonds5

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 395.44 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 Weight395.44 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](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)sc3cnc(C)nc32)O1
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
XLogP1.72
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
CID 145154851
1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate
CID 121396378
[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] propan-2-yl carbonate
CID 24780399
[(2R,3R,5R)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] acetate;[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one;methane
CID 159315028
[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene
CID 161351914
1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methylsulfanyloxolan-2-yl]propyl acetate
CID 137108758
2-[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]acetic acid
CID 137051706
[(3R)-3-[(2R,3S,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]butyl] hydrogen carbonate
CID 154030785
[(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 163650628
(3S)-3-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]-2-[(1S)-1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl]pentanoic acid
CID 175189657
[(1R)-1-[(2R,3S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] 2,2-dimethylpropanoate
CID 163415459
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate
CID 90393004

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](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)sc3cnc(C)nc32)O1.
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 395.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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).