1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione

C9H12N2O4S — CID 100937018

IUPAC1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2SC[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-4-2-11(9(15)10-7(4)14)8-6(13)5(12)3-16-8/h2,5-6,8,12-13H,3H2,1H3,(H,10,14,15)/t5-,6-,8-/m1/s1
InChIKeyZWOWXPIBPSSBBI-ATRFCDNQSA-N
MW244.27 g/mol
LogP-1.19
Rot. Bonds1

About 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 100937018) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID100937018
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2SC[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-4-2-11(9(15)10-7(4)14)8-6(13)5(12)3-16-8/h2,5-6,8,12-13H,3H2,1H3,(H,10,14,15)/t5-,6-,8-/m1/s1
InChIKeyZWOWXPIBPSSBBI-ATRFCDNQSA-N
XLogP-1.19
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 100937018) is 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2SC[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZWOWXPIBPSSBBI-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-4-2-11(9(15)10-7(4)14)8-6(13)5(12)3-16-8/h2,5-6,8,12-13H,3H2,1H3,(H,10,14,15)/t5-,6-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 244.27 g/mol, XLogP of -1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 100937018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).