1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione

C9H12N2O5S — CID 15404713

IUPAC1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2S[C@@H](CO)O[C@H]2CO)c(=O)[nH]1
InChIInChI=1S/C9H12N2O5S/c12-3-5-8(17-7(4-13)16-5)11-2-1-6(14)10-9(11)15/h1-2,5,7-8,12-13H,3-4H2,(H,10,14,15)/t5-,7-,8-/m0/s1
InChIKeyKRZIURMWOXNNJS-GEVIPFJHSA-N
MW260.27 g/mol
LogP-1.52
Rot. Bonds3

About 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione

1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione (PubChem CID 15404713) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione
PubChem CID15404713
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2S[C@@H](CO)O[C@H]2CO)c(=O)[nH]1
InChIInChI=1S/C9H12N2O5S/c12-3-5-8(17-7(4-13)16-5)11-2-1-6(14)10-9(11)15/h1-2,5,7-8,12-13H,3-4H2,(H,10,14,15)/t5-,7-,8-/m0/s1
InChIKeyKRZIURMWOXNNJS-GEVIPFJHSA-N
XLogP-1.52
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,3R,4S,5R)-2-deuterio-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487529
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 10354357
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione (CID 15404713) is 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2S[C@@H](CO)O[C@H]2CO)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione?
The InChIKey is KRZIURMWOXNNJS-GEVIPFJHSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-3-5-8(17-7(4-13)16-5)11-2-1-6(14)10-9(11)15/h1-2,5,7-8,12-13H,3-4H2,(H,10,14,15)/t5-,7-,8-/m0/s1.
What are the key properties of 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione?
1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione has a molecular weight of 260.27 g/mol, XLogP of -1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15404713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).