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

C16H20N4O6S — CID 145154851

IUPAC[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-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(n2c(=O)sc3cnc(N)nc32)O1
InChIInChI=1S/C16H20N4O6S/c1-4-9(24-7(2)21)10-5-11(25-8(3)22)14(26-10)20-13-12(27-16(20)23)6-18-15(17)19-13/h6,9-11,14H,4-5H2,1-3H3,(H2,17,18,19)/t9-,10-,11+,14?/m0/s1
InChIKeyGDTPRRWYKUPSGS-HGENXDRZSA-N
MW396.43 g/mol
LogP1.00
Rot. Bonds5

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

[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate (PubChem CID 145154851) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
PubChem CID145154851
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-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(n2c(=O)sc3cnc(N)nc32)O1
InChIInChI=1S/C16H20N4O6S/c1-4-9(24-7(2)21)10-5-11(25-8(3)22)14(26-10)20-13-12(27-16(20)23)6-18-15(17)19-13/h6,9-11,14H,4-5H2,1-3H3,(H2,17,18,19)/t9-,10-,11+,14?/m0/s1
InChIKeyGDTPRRWYKUPSGS-HGENXDRZSA-N
XLogP1.00
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(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
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
(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
[(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
[(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
[(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
[(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
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate
CID 11612968
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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
The IUPAC name of [(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) is [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-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(n2c(=O)sc3cnc(N)nc32)O1.
What is the InChIKey of [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
The InChIKey is GDTPRRWYKUPSGS-HGENXDRZSA-N. The full InChI is InChI=1S/C16H20N4O6S/c1-4-9(24-7(2)21)10-5-11(25-8(3)22)14(26-10)20-13-12(27-16(20)23)6-18-15(17)19-13/h6,9-11,14H,4-5H2,1-3H3,(H2,17,18,19)/t9-,10-,11+,14?/m0/s1.
What are the key properties of [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate?
[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate has a molecular weight of 396.43 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 145154851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).