5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C16H18N2O4S — CID 142887795

IUPAC5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC[C@@H](COSc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O4S/c1-11-9-18(16(20)17-15(11)19)14-8-7-12(22-14)10-21-23-13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10H2,1H3,(H,17,19,20)/t12-,14+/m0/s1
InChIKeyYRMQDIWHZULZPH-GXTWGEPZSA-N
MW334.40 g/mol
LogP2.25
Rot. Bonds5

About 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 142887795) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID142887795
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC[C@@H](COSc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O4S/c1-11-9-18(16(20)17-15(11)19)14-8-7-12(22-14)10-21-23-13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10H2,1H3,(H,17,19,20)/t12-,14+/m0/s1
InChIKeyYRMQDIWHZULZPH-GXTWGEPZSA-N
XLogP2.25
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850
1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10371444
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 142887795) is 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is Cc1cn([C@H]2CC[C@@H](COSc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YRMQDIWHZULZPH-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-9-18(16(20)17-15(11)19)14-8-7-12(22-14)10-21-23-13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10H2,1H3,(H,17,19,20)/t12-,14+/m0/s1.
What are the key properties of 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 334.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 142887795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).