[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid

C9H12N2O6Se — CID 102520130

IUPAC[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](C[Se](=O)O)O2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6Se/c12-5-3-8(17-6(5)4-18(15)16)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,15,16)(H,10,13,14)/t5-,6+,8+/m0/s1
InChIKeyJEXSUCJKHDRWTK-SHYZEUOFSA-N
MW323.16 g/mol
LogP-1.90
Rot. Bonds3

About [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid

[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid (PubChem CID 102520130) has the molecular formula C9H12N2O6Se and a molecular weight of 323.16 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
PubChem CID102520130
Molecular FormulaC9H12N2O6Se
Molecular Weight323.16 g/mol
Exact Mass323.99
IUPAC Name[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](C[Se](=O)O)O2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6Se/c12-5-3-8(17-6(5)4-18(15)16)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,15,16)(H,10,13,14)/t5-,6+,8+/m0/s1
InChIKeyJEXSUCJKHDRWTK-SHYZEUOFSA-N
XLogP-1.90
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]formamide
CID 14842983
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,4S,5S)-4-hydroxy-5-(tributylstannylmethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11071143
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10612740
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid?
The IUPAC name of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid (CID 102520130) is [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid.
What is the SMILES notation for [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid?
The canonical SMILES for [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid is O=c1ccn([C@H]2C[C@H](O)[C@@H](C[Se](=O)O)O2)c(=O)[nH]1.
What is the InChIKey of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid?
The InChIKey is JEXSUCJKHDRWTK-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H12N2O6Se/c12-5-3-8(17-6(5)4-18(15)16)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,15,16)(H,10,13,14)/t5-,6+,8+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid?
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid has a molecular weight of 323.16 g/mol, XLogP of -1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid is sourced from PubChem (CID 102520130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).