2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione

C18H17N3O8 — CID 177280083

IUPAC2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
SMILESCO[C@H]1C(O)[C@@H](CON2C(=O)c3ccccc3C2=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O8/c1-27-14-13(23)11(29-17(14)20-7-6-12(22)19-18(20)26)8-28-21-15(24)9-4-2-3-5-10(9)16(21)25/h2-7,11,13-14,17,23H,8H2,1H3,(H,19,22,26)/t11-,13?,14+,17-/m1/s1
InChIKeyROBQBUICAZCCNO-OVHGWZCWSA-N
MW403.35 g/mol
LogP-0.96
Rot. Bonds5

About 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione

2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione (PubChem CID 177280083) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
PubChem CID177280083
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
SMILESCO[C@H]1C(O)[C@@H](CON2C(=O)c3ccccc3C2=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O8/c1-27-14-13(23)11(29-17(14)20-7-6-12(22)19-18(20)26)8-28-21-15(24)9-4-2-3-5-10(9)16(21)25/h2-7,11,13-14,17,23H,8H2,1H3,(H,19,22,26)/t11-,13?,14+,17-/m1/s1
InChIKeyROBQBUICAZCCNO-OVHGWZCWSA-N
XLogP-0.96
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
2-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]peroxyisoindole-1,3-dione
CID 174033729
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
CID 57121547
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione (CID 177280083) is 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione is CO[C@H]1C(O)[C@@H](CON2C(=O)c3ccccc3C2=O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione?
The InChIKey is ROBQBUICAZCCNO-OVHGWZCWSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-27-14-13(23)11(29-17(14)20-7-6-12(22)19-18(20)26)8-28-21-15(24)9-4-2-3-5-10(9)16(21)25/h2-7,11,13-14,17,23H,8H2,1H3,(H,19,22,26)/t11-,13?,14+,17-/m1/s1.
What are the key properties of 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione?
2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione has a molecular weight of 403.35 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 177280083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).