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

C21H24N4O6S — CID 145185603

IUPAC[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate
SMILESCC[C@H](O)C1C[C@@H]([C@@H](C)OC(=O)c2ccccc2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C21H24N4O6S/c1-3-13(26)14-9-12(10(2)30-19(28)11-7-5-4-6-8-11)18(31-14)25-16-15(32-21(25)29)17(27)24-20(22)23-16/h4-8,10,12-14,18,26H,3,9H2,1-2H3,(H3,22,23,24,27)/t10-,12+,13+,14?,18-/m1/s1
InChIKeyRKKUCAGZFJLZTF-OBTSNURNSA-N
MW460.51 g/mol
LogP1.65
Rot. Bonds6

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

[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate (PubChem CID 145185603) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate
PubChem CID145185603
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate
SMILESCC[C@H](O)C1C[C@@H]([C@@H](C)OC(=O)c2ccccc2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C21H24N4O6S/c1-3-13(26)14-9-12(10(2)30-19(28)11-7-5-4-6-8-11)18(31-14)25-16-15(32-21(25)29)17(27)24-20(22)23-16/h4-8,10,12-14,18,26H,3,9H2,1-2H3,(H3,22,23,24,27)/t10-,12+,13+,14?,18-/m1/s1
InChIKeyRKKUCAGZFJLZTF-OBTSNURNSA-N
XLogP1.65
TPSA149.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108721
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108736
5-amino-3-[(2R,3R,5S)-3-azido-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108756
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108711
2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
CID 175110755
5-amino-3-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
2-[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]acetic acid
CID 137051706
[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 137297180
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
[(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
[(2S,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]acetic acid
CID 137297183

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate (CID 145185603) is [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate is CC[C@H](O)C1C[C@@H]([C@@H](C)OC(=O)c2ccccc2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate?
The InChIKey is RKKUCAGZFJLZTF-OBTSNURNSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-3-13(26)14-9-12(10(2)30-19(28)11-7-5-4-6-8-11)18(31-14)25-16-15(32-21(25)29)17(27)24-20(22)23-16/h4-8,10,12-14,18,26H,3,9H2,1-2H3,(H3,22,23,24,27)/t10-,12+,13+,14?,18-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate?
[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate has a molecular weight of 460.51 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate is sourced from PubChem (CID 145185603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).