3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

C11H16N2O5S — CID 10924191

IUPAC3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1cc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1
InChIInChI=1S/C11H16N2O5S/c1-2-5-3-7(15)13(11(19)12-5)10-9(17)8(16)6(4-14)18-10/h3,6,8-10,14,16-17H,2,4H2,1H3,(H,12,19)/t6-,8-,9+,10+/m1/s1
InChIKeyGKLUZFBRJMVYPP-PRQTWWFRSA-N
MW288.33 g/mol
LogP-0.92
Rot. Bonds3

About 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10924191) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10924191
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1cc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1
InChIInChI=1S/C11H16N2O5S/c1-2-5-3-7(15)13(11(19)12-5)10-9(17)8(16)6(4-14)18-10/h3,6,8-10,14,16-17H,2,4H2,1H3,(H,12,19)/t6-,8-,9+,10+/m1/s1
InChIKeyGKLUZFBRJMVYPP-PRQTWWFRSA-N
XLogP-0.92
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 10924191) is 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1cc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1.
What is the InChIKey of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is GKLUZFBRJMVYPP-PRQTWWFRSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-5-3-7(15)13(11(19)12-5)10-9(17)8(16)6(4-14)18-10/h3,6,8-10,14,16-17H,2,4H2,1H3,(H,12,19)/t6-,8-,9+,10+/m1/s1.
What are the key properties of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 288.33 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10924191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).