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

C9H12N2O5S — CID 18396706

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](COS)O2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O5S/c12-5-3-8(16-6(5)4-15-17)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12,17H,3-4H2,(H,10,13,14)/t5-,6+,8+/m0/s1
InChIKeyBVOSYQDEXDJLHZ-SHYZEUOFSA-N
MW260.27 g/mol
LogP-0.95
Rot. Bonds3

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

1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 18396706) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID18396706
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](COS)O2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O5S/c12-5-3-8(16-6(5)4-15-17)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12,17H,3-4H2,(H,10,13,14)/t5-,6+,8+/m0/s1
InChIKeyBVOSYQDEXDJLHZ-SHYZEUOFSA-N
XLogP-0.95
TPSA93.55 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 ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91228199
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
1-[(2R,4S,5R)-5-(3-aminopropoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20700893
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54262621
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
CID 102520130

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 18396706) is 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](O)[C@@H](COS)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BVOSYQDEXDJLHZ-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-5-3-8(16-6(5)4-15-17)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12,17H,3-4H2,(H,10,13,14)/t5-,6+,8+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 260.27 g/mol, XLogP of -0.95, 3 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-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).