[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate

C16H22N4O7S — CID 143615320

IUPAC[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate
SMILESCC(=O)OCC1CCC(n2c(=O)sc3cnc(N)nc32)O1.CC(C)OC(=O)O
InChIInChI=1S/C12H14N4O4S.C4H8O3/c1-6(17)19-5-7-2-3-9(20-7)16-10-8(21-12(16)18)4-14-11(13)15-10;1-3(2)7-4(5)6/h4,7,9H,2-3,5H2,1H3,(H2,13,14,15);3H,1-2H3,(H,5,6)
InChIKeyMAWFUUBYOWUPDS-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.77
Rot. Bonds4

About [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate

[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate (PubChem CID 143615320) has the molecular formula C16H22N4O7S and a molecular weight of 414.44 g/mol. Its IUPAC name is [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate
PubChem CID143615320
Molecular FormulaC16H22N4O7S
Molecular Weight414.44 g/mol
Exact Mass414.12
IUPAC Name[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate
SMILESCC(=O)OCC1CCC(n2c(=O)sc3cnc(N)nc32)O1.CC(C)OC(=O)O
InChIInChI=1S/C12H14N4O4S.C4H8O3/c1-6(17)19-5-7-2-3-9(20-7)16-10-8(21-12(16)18)4-14-11(13)15-10;1-3(2)7-4(5)6/h4,7,9H,2-3,5H2,1H3,(H2,13,14,15);3H,1-2H3,(H,5,6)
InChIKeyMAWFUUBYOWUPDS-UHFFFAOYSA-N
XLogP1.77
TPSA155.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 70667580
5-amino-3-(5-ethyloxolan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 143615324
[(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
[(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,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate
CID 159285063
[(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
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,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
[(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
[(2S,3R,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl acetate;[(2S,3R,4R,5R)-4-(2-acetyloxypropan-2-yloxy)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methyloxolan-2-yl]methyl acetate
CID 159341641
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate?
The IUPAC name of [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate (CID 143615320) is [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate.
What is the SMILES notation for [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate?
The canonical SMILES for [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate is CC(=O)OCC1CCC(n2c(=O)sc3cnc(N)nc32)O1.CC(C)OC(=O)O.
What is the InChIKey of [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate?
The InChIKey is MAWFUUBYOWUPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S.C4H8O3/c1-6(17)19-5-7-2-3-9(20-7)16-10-8(21-12(16)18)4-14-11(13)15-10;1-3(2)7-4(5)6/h4,7,9H,2-3,5H2,1H3,(H2,13,14,15);3H,1-2H3,(H,5,6).
What are the key properties of [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate?
[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate has a molecular weight of 414.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate is sourced from PubChem (CID 143615320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).