ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione

C26H40N2O5S — CID 144630077

IUPACethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione
SMILESCC.CC.CC.Cc1cc(C)c(C#Cc2cn(C3C[C@@H](O)C(COS)O3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H22N2O5S.3C2H6/c1-11-6-13(3)14(7-12(11)2)4-5-15-9-22(20(25)21-19(15)24)18-8-16(23)17(27-18)10-26-28;3*1-2/h6-7,9,16-18,23,28H,8,10H2,1-3H3,(H,21,24,25);3*1-2H3/t16-,17?,18?;;;/m1.../s1
InChIKeyQPSCPTSBNMCWFE-ATMZMITKSA-N
MW492.68 g/mol
LogP4.45
Rot. Bonds3

About ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione

ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione (PubChem CID 144630077) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione
PubChem CID144630077
Molecular FormulaC26H40N2O5S
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Nameethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione
SMILESCC.CC.CC.Cc1cc(C)c(C#Cc2cn(C3C[C@@H](O)C(COS)O3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H22N2O5S.3C2H6/c1-11-6-13(3)14(7-12(11)2)4-5-15-9-22(20(25)21-19(15)24)18-8-16(23)17(27-18)10-26-28;3*1-2/h6-7,9,16-18,23,28H,8,10H2,1-3H3,(H,21,24,25);3*1-2H3/t16-,17?,18?;;;/m1.../s1
InChIKeyQPSCPTSBNMCWFE-ATMZMITKSA-N
XLogP4.45
TPSA93.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane
CID 144630037
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
CID 57300257
ethane;2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl thiohypoiodite
CID 144630074
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione?
The IUPAC name of ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione (CID 144630077) is ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione.
What is the SMILES notation for ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione?
The canonical SMILES for ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione is CC.CC.CC.Cc1cc(C)c(C#Cc2cn(C3C[C@@H](O)C(COS)O3)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione?
The InChIKey is QPSCPTSBNMCWFE-ATMZMITKSA-N. The full InChI is InChI=1S/C20H22N2O5S.3C2H6/c1-11-6-13(3)14(7-12(11)2)4-5-15-9-22(20(25)21-19(15)24)18-8-16(23)17(27-18)10-26-28;3*1-2/h6-7,9,16-18,23,28H,8,10H2,1-3H3,(H,21,24,25);3*1-2H3/t16-,17?,18?;;;/m1.../s1.
What are the key properties of ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione?
ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione has a molecular weight of 492.68 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione is sourced from PubChem (CID 144630077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).