1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H14N2O4S — CID 87305898

IUPAC1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@]2(S)CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-6-4-12(9(15)11-8(6)14)10(17)3-2-7(5-13)16-10/h4,7,13,17H,2-3,5H2,1H3,(H,11,14,15)/t7-,10-/m0/s1
InChIKeyLJXHMHCWVZKXHJ-XVKPBYJWSA-N
MW258.30 g/mol
LogP-0.44
Rot. Bonds2

About 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 87305898) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID87305898
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@]2(S)CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-6-4-12(9(15)11-8(6)14)10(17)3-2-7(5-13)16-10/h4,7,13,17H,2-3,5H2,1H3,(H,11,14,15)/t7-,10-/m0/s1
InChIKeyLJXHMHCWVZKXHJ-XVKPBYJWSA-N
XLogP-0.44
TPSA84.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371
(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
1-[(2S,5S)-5-(hydroxymethyl)-2-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68866088
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-oxoprop-2-enyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174788680
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 87305898) is 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@]2(S)CC[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LJXHMHCWVZKXHJ-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-6-4-12(9(15)11-8(6)14)10(17)3-2-7(5-13)16-10/h4,7,13,17H,2-3,5H2,1H3,(H,11,14,15)/t7-,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 258.30 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87305898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).