2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione

C17H15N3O9 — CID 174033729

IUPAC2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OOC1C(O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H15N3O9/c21-7-10-12(23)13(16(27-10)19-6-5-11(22)18-17(19)26)28-29-20-14(24)8-3-1-2-4-9(8)15(20)25/h1-6,10,12-13,16,21,23H,7H2,(H,18,22,26)/t10-,12?,13?,16-/m1/s1
InChIKeyNYGZRMDDHRKSOZ-VHBSBENZSA-N
MW405.32 g/mol
LogP-1.68
Rot. Bonds5

About 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione

2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione (PubChem CID 174033729) has the molecular formula C17H15N3O9 and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione
PubChem CID174033729
Molecular FormulaC17H15N3O9
Molecular Weight405.32 g/mol
Exact Mass405.08
IUPAC Name2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OOC1C(O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H15N3O9/c21-7-10-12(23)13(16(27-10)19-6-5-11(22)18-17(19)26)28-29-20-14(24)8-3-1-2-4-9(8)15(20)25/h1-6,10,12-13,16,21,23H,7H2,(H,18,22,26)/t10-,12?,13?,16-/m1/s1
InChIKeyNYGZRMDDHRKSOZ-VHBSBENZSA-N
XLogP-1.68
TPSA160.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
CID 123828060
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-trityloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 73350616
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
CID 177280083
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione?
The IUPAC name of 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione (CID 174033729) is 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione?
The canonical SMILES for 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OOC1C(O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione?
The InChIKey is NYGZRMDDHRKSOZ-VHBSBENZSA-N. The full InChI is InChI=1S/C17H15N3O9/c21-7-10-12(23)13(16(27-10)19-6-5-11(22)18-17(19)26)28-29-20-14(24)8-3-1-2-4-9(8)15(20)25/h1-6,10,12-13,16,21,23H,7H2,(H,18,22,26)/t10-,12?,13?,16-/m1/s1.
What are the key properties of 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione?
2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione has a molecular weight of 405.32 g/mol, XLogP of -1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione is sourced from PubChem (CID 174033729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).