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

C13H16N4O6S — CID 59346357

IUPAC[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(C)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16N4O6S/c1-4-9-10(16-12(14)15-4)17(13(21)24-9)11-8(20)7(19)6(23-11)3-22-5(2)18/h6-8,11,19-20H,3H2,1-2H3,(H2,14,15,16)/t6-,7-,8-,11-/m1/s1
InChIKeyJBOWOPREVWMJTH-KCGFPETGSA-N
MW356.36 g/mol
LogP-1.07
Rot. Bonds3

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

[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 59346357) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID59346357
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Name[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(C)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16N4O6S/c1-4-9-10(16-12(14)15-4)17(13(21)24-9)11-8(20)7(19)6(23-11)3-22-5(2)18/h6-8,11,19-20H,3H2,1-2H3,(H2,14,15,16)/t6-,7-,8-,11-/m1/s1
InChIKeyJBOWOPREVWMJTH-KCGFPETGSA-N
XLogP-1.07
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.36
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 59346357) is [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(C)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is JBOWOPREVWMJTH-KCGFPETGSA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-4-9-10(16-12(14)15-4)17(13(21)24-9)11-8(20)7(19)6(23-11)3-22-5(2)18/h6-8,11,19-20H,3H2,1-2H3,(H2,14,15,16)/t6-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 356.36 g/mol, XLogP of -1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 59346357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).