[(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate

C18H20N2O8S — CID 66890232

IUPAC[(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@H](O)[C@H](CO)S[C@@H]2n2ccc(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C18H20N2O8S/c1-26-9-3-4-10(11(7-9)27-2)17(24)28-15-14(23)12(8-21)29-16(15)20-6-5-13(22)19-18(20)25/h3-7,12,14-16,21,23H,8H2,1-2H3,(H,19,22,25)/t12-,14+,15+,16-/m0/s1
InChIKeyCFBHHXYZGNTLNJ-XZDPQHSOSA-N
MW424.43 g/mol
LogP-0.25
Rot. Bonds6

About [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate

[(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate (PubChem CID 66890232) has the molecular formula C18H20N2O8S and a molecular weight of 424.43 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate
PubChem CID66890232
Molecular FormulaC18H20N2O8S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name[(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@H](O)[C@H](CO)S[C@@H]2n2ccc(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C18H20N2O8S/c1-26-9-3-4-10(11(7-9)27-2)17(24)28-15-14(23)12(8-21)29-16(15)20-6-5-13(22)19-18(20)25/h3-7,12,14-16,21,23H,8H2,1-2H3,(H,19,22,25)/t12-,14+,15+,16-/m0/s1
InChIKeyCFBHHXYZGNTLNJ-XZDPQHSOSA-N
XLogP-0.25
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate (CID 66890232) is [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@H](CO)S[C@@H]2n2ccc(=O)[nH]c2=O)c(OC)c1.
What is the InChIKey of [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate?
The InChIKey is CFBHHXYZGNTLNJ-XZDPQHSOSA-N. The full InChI is InChI=1S/C18H20N2O8S/c1-26-9-3-4-10(11(7-9)27-2)17(24)28-15-14(23)12(8-21)29-16(15)20-6-5-13(22)19-18(20)25/h3-7,12,14-16,21,23H,8H2,1-2H3,(H,19,22,25)/t12-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate?
[(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate has a molecular weight of 424.43 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 66890232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).