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

C12H16N4O6S — CID 136633114

IUPAC[(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](CO)OCn1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H16N4O6S/c1-5(22-6(2)18)7(3-17)21-4-16-9-8(23-12(16)20)10(19)15-11(13)14-9/h5,7,17H,3-4H2,1-2H3,(H3,13,14,15,19)/t5-,7+/m0/s1
InChIKeyDEUSTXICYHIPJW-CAHLUQPWSA-N
MW344.35 g/mol
LogP-0.98
Rot. Bonds6

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

[(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate (PubChem CID 136633114) has the molecular formula C12H16N4O6S and a molecular weight of 344.35 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate
PubChem CID136633114
Molecular FormulaC12H16N4O6S
Molecular Weight344.35 g/mol
Exact Mass344.08
IUPAC Name[(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](CO)OCn1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H16N4O6S/c1-5(22-6(2)18)7(3-17)21-4-16-9-8(23-12(16)20)10(19)15-11(13)14-9/h5,7,17H,3-4H2,1-2H3,(H3,13,14,15,19)/t5-,7+/m0/s1
InChIKeyDEUSTXICYHIPJW-CAHLUQPWSA-N
XLogP-0.98
TPSA149.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-amino-3-(2-hydroxyethoxymethyl)-6H-thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135508874
5-amino-3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135508875
5-Amino-3-[2-hydroxy-1-(2-hydroxy-1-hydroxymethyl-ethoxy)-ethyl]-3H,6H-thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135434788
5-amino-3-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135599109
2-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]ethyl acetate
CID 135987381
5-amino-3-[(1R,2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 136416651
5-amino-3-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 136464740
5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 136593940
N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide
CID 143247465
5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1lambda3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 143451090
5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145058801

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate?
The IUPAC name of [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate (CID 136633114) is [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate?
The canonical SMILES for [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate is CC(=O)O[C@@H](C)[C@@H](CO)OCn1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate?
The InChIKey is DEUSTXICYHIPJW-CAHLUQPWSA-N. The full InChI is InChI=1S/C12H16N4O6S/c1-5(22-6(2)18)7(3-17)21-4-16-9-8(23-12(16)20)10(19)15-11(13)14-9/h5,7,17H,3-4H2,1-2H3,(H3,13,14,15,19)/t5-,7+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate?
[(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate has a molecular weight of 344.35 g/mol, XLogP of -0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate is sourced from PubChem (CID 136633114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).