[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate

C12H14N4O6S — CID 135453230

IUPAC[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H14N4O6S/c1-4(18)21-6-2-5(3-17)22-10(6)16-8-7(23-12(16)20)9(19)15-11(13)14-8/h5-6,10,17H,2-3H2,1H3,(H3,13,14,15,19)/t5-,6+,10+/m0/s1
InChIKeyVLUVPBONHLFKSJ-BAJZRUMYSA-N
MW342.33 g/mol
LogP-1.06
Rot. Bonds3

About [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 135453230) has the molecular formula C12H14N4O6S and a molecular weight of 342.33 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID135453230
Molecular FormulaC12H14N4O6S
Molecular Weight342.33 g/mol
Exact Mass342.06
IUPAC Name[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H14N4O6S/c1-4(18)21-6-2-5(3-17)22-10(6)16-8-7(23-12(16)20)9(19)15-11(13)14-8/h5-6,10,17H,2-3H2,1H3,(H3,13,14,15,19)/t5-,6+,10+/m0/s1
InChIKeyVLUVPBONHLFKSJ-BAJZRUMYSA-N
XLogP-1.06
TPSA149.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] acetate
CID 159099444
5-amino-3-[3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775130
5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 149033705
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 136593115
5-amino-7-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-2-one;5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 157286889
O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 158056590
[(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
5-amino-3-[(2R,3S,5R)-5-ethyl-3-(2-hydroxypropan-2-yl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 162121995
5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137072433
[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate
CID 137108703
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 135453230) is [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is VLUVPBONHLFKSJ-BAJZRUMYSA-N. The full InChI is InChI=1S/C12H14N4O6S/c1-4(18)21-6-2-5(3-17)22-10(6)16-8-7(23-12(16)20)9(19)15-11(13)14-8/h5-6,10,17H,2-3H2,1H3,(H3,13,14,15,19)/t5-,6+,10+/m0/s1.
What are the key properties of [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 342.33 g/mol, XLogP of -1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 135453230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).