2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione

C18H16IN3O6 — CID 70229760

IUPAC2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
SMILESCc1cn([C@H]2CC(ON3C(=O)c4ccccc4C3=O)[C@@H](CI)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16IN3O6/c1-9-8-21(18(26)20-15(9)23)14-6-12(13(7-19)27-14)28-22-16(24)10-4-2-3-5-11(10)17(22)25/h2-5,8,12-14H,6-7H2,1H3,(H,20,23,26)/t12?,13-,14-/m1/s1
InChIKeyKYNCLTQHCWRIJG-ILMHWDKJSA-N
MW497.25 g/mol
LogP1.16
Rot. Bonds4

About 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione

2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione (PubChem CID 70229760) has the molecular formula C18H16IN3O6 and a molecular weight of 497.25 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
PubChem CID70229760
Molecular FormulaC18H16IN3O6
Molecular Weight497.25 g/mol
Exact Mass497.01
IUPAC Name2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
SMILESCc1cn([C@H]2CC(ON3C(=O)c4ccccc4C3=O)[C@@H](CI)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16IN3O6/c1-9-8-21(18(26)20-15(9)23)14-6-12(13(7-19)27-14)28-22-16(24)10-4-2-3-5-11(10)17(22)25/h2-5,8,12-14H,6-7H2,1H3,(H,20,23,26)/t12?,13-,14-/m1/s1
InChIKeyKYNCLTQHCWRIJG-ILMHWDKJSA-N
XLogP1.16
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 22858648
2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 68836402
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174066539
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 101219328
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione (CID 70229760) is 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione is Cc1cn([C@H]2CC(ON3C(=O)c4ccccc4C3=O)[C@@H](CI)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?
The InChIKey is KYNCLTQHCWRIJG-ILMHWDKJSA-N. The full InChI is InChI=1S/C18H16IN3O6/c1-9-8-21(18(26)20-15(9)23)14-6-12(13(7-19)27-14)28-22-16(24)10-4-2-3-5-11(10)17(22)25/h2-5,8,12-14H,6-7H2,1H3,(H,20,23,26)/t12?,13-,14-/m1/s1.
What are the key properties of 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?
2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione has a molecular weight of 497.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 70229760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).