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

C16H18N2O4S — CID 10019787

IUPAC1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](SCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O4S/c19-9-12-13(23-10-11-4-2-1-3-5-11)8-15(22-12)18-7-6-14(20)17-16(18)21/h1-7,12-13,15,19H,8-10H2,(H,17,20,21)/t12-,13+,15-/m1/s1
InChIKeyTXZDHLVPUIXBPJ-VNHYZAJKSA-N
MW334.40 g/mol
LogP1.12
Rot. Bonds5

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

1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10019787) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10019787
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](SCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O4S/c19-9-12-13(23-10-11-4-2-1-3-5-11)8-15(22-12)18-7-6-14(20)17-16(18)21/h1-7,12-13,15,19H,8-10H2,(H,17,20,21)/t12-,13+,15-/m1/s1
InChIKeyTXZDHLVPUIXBPJ-VNHYZAJKSA-N
XLogP1.12
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3-carbaldehyde
CID 3011752
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-phenylcarbamate
CID 154159374
1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11040469
1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11709476
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10612740
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10989600
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 10019787) is 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](SCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is TXZDHLVPUIXBPJ-VNHYZAJKSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-9-12-13(23-10-11-4-2-1-3-5-11)8-15(22-12)18-7-6-14(20)17-16(18)21/h1-7,12-13,15,19H,8-10H2,(H,17,20,21)/t12-,13+,15-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 334.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10019787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).