[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate

C16H18N2O6S — CID 10522908

IUPAC[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cc(-c3cccs3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18N2O6S/c1-8(19)24-7-9-5-11(14(21)13(9)20)18-6-10(12-3-2-4-25-12)15(22)17-16(18)23/h2-4,6,9,11,13-14,20-21H,5,7H2,1H3,(H,17,22,23)/t9-,11-,13+,14-/m1/s1
InChIKeyHPUPWKXAXMVDCB-QIRAZROLSA-N
MW366.40 g/mol
LogP0.11
Rot. Bonds4

About [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate

[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate (PubChem CID 10522908) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate
PubChem CID10522908
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cc(-c3cccs3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18N2O6S/c1-8(19)24-7-9-5-11(14(21)13(9)20)18-6-10(12-3-2-4-25-12)15(22)17-16(18)23/h2-4,6,9,11,13-14,20-21H,5,7H2,1H3,(H,17,22,23)/t9-,11-,13+,14-/m1/s1
InChIKeyHPUPWKXAXMVDCB-QIRAZROLSA-N
XLogP0.11
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-3-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate
CID 10595047
[(1R,2R,3S,4R)-4-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methyl acetate
CID 10760291
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane
CID 121487295
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110154034
[2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] acetate
CID 19047313
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione
CID 11358342

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate (CID 10522908) is [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](n2cc(-c3cccs3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate?
The InChIKey is HPUPWKXAXMVDCB-QIRAZROLSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-8(19)24-7-9-5-11(14(21)13(9)20)18-6-10(12-3-2-4-25-12)15(22)17-16(18)23/h2-4,6,9,11,13-14,20-21H,5,7H2,1H3,(H,17,22,23)/t9-,11-,13+,14-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate?
[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate has a molecular weight of 366.40 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate is sourced from PubChem (CID 10522908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).