4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane

C24H35N3O4S — CID 144630037

IUPAC4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane
SMILESCC.CC.Cc1cc(C)c(C#Cc2cn(C3CC(O)C(COS)O3)c(=O)nc2N)cc1C
InChIInChI=1S/C20H23N3O4S.2C2H6/c1-11-6-13(3)14(7-12(11)2)4-5-15-9-23(20(25)22-19(15)21)18-8-16(24)17(27-18)10-26-28;2*1-2/h6-7,9,16-18,24,28H,8,10H2,1-3H3,(H2,21,22,25);2*1-2H3
InChIKeyJEOGXLLVCRWCPL-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.71
Rot. Bonds3

About 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane

4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane (PubChem CID 144630037) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane.

Molecular Properties

Compound Name4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane
PubChem CID144630037
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane
SMILESCC.CC.Cc1cc(C)c(C#Cc2cn(C3CC(O)C(COS)O3)c(=O)nc2N)cc1C
InChIInChI=1S/C20H23N3O4S.2C2H6/c1-11-6-13(3)14(7-12(11)2)4-5-15-9-23(20(25)22-19(15)21)18-8-16(24)17(27-18)10-26-28;2*1-2/h6-7,9,16-18,24,28H,8,10H2,1-3H3,(H2,21,22,25);2*1-2H3
InChIKeyJEOGXLLVCRWCPL-UHFFFAOYSA-N
XLogP3.71
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione
CID 144630077
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90176357
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one
CID 72736820
4-amino-1-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 176808452

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane?
The IUPAC name of 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane (CID 144630037) is 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane.
What is the SMILES notation for 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane?
The canonical SMILES for 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane is CC.CC.Cc1cc(C)c(C#Cc2cn(C3CC(O)C(COS)O3)c(=O)nc2N)cc1C.
What is the InChIKey of 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane?
The InChIKey is JEOGXLLVCRWCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S.2C2H6/c1-11-6-13(3)14(7-12(11)2)4-5-15-9-23(20(25)22-19(15)21)18-8-16(24)17(27-18)10-26-28;2*1-2/h6-7,9,16-18,24,28H,8,10H2,1-3H3,(H2,21,22,25);2*1-2H3.
What are the key properties of 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane?
4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane has a molecular weight of 461.63 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidin-2-one;ethane is sourced from PubChem (CID 144630037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).