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

C17H20N2O5S — CID 131886537

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione
SMILESCc1ccc(SCc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H20N2O5S/c1-10-2-4-12(5-3-10)25-9-11-7-19(17(23)18-16(11)22)15-6-13(21)14(8-20)24-15/h2-5,7,13-15,20-21H,6,8-9H2,1H3,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKeyNPPYZDAHLQAGRK-RRFJBIMHSA-N
MW364.42 g/mol
LogP0.78
Rot. Bonds5

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

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 131886537) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID131886537
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione
SMILESCc1ccc(SCc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H20N2O5S/c1-10-2-4-12(5-3-10)25-9-11-7-19(17(23)18-16(11)22)15-6-13(21)14(8-20)24-15/h2-5,7,13-15,20-21H,6,8-9H2,1H3,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKeyNPPYZDAHLQAGRK-RRFJBIMHSA-N
XLogP0.78
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(ethylsulfanylmethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6481569
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)selanylmethyl]pyrimidine-2,4-dione
CID 159817123
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione (CID 131886537) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione is Cc1ccc(SCc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is NPPYZDAHLQAGRK-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-10-2-4-12(5-3-10)25-9-11-7-19(17(23)18-16(11)22)15-6-13(21)14(8-20)24-15/h2-5,7,13-15,20-21H,6,8-9H2,1H3,(H,18,22,23)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 364.42 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 131886537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).