1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate

C18H19N3O10 — CID 46874276

About 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate

1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate (PubChem CID 46874276) has the molecular formula C18H19N3O10 and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate
• PubChem CID: 46874276
• Molecular Formula: C18H19N3O10
• Molecular Weight: 437.36 g/mol
• Exact Mass: 437.11
• IUPAC Name: 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate
• SMILES: O=C(CC(=O)OC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1ccc(O)cn1
• InChI: InChI=1S/C18H19N3O10/c22-10-2-1-9(19-6-10)7-29-13(24)5-14(25)30-8-11-15(26)16(27)17(31-11)21-4-3-12(23)20-18(21)28/h1-4,6,11,15-17,22,26-27H,5,7-8H2,(H,20,23,28)/t11-,15-,16-,17?/m1/s1
• InChIKey: FEWYXDGLUZHHPM-JNNQJFINSA-N
• XLogP: -2.07
• TPSA: 190.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.36
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate?

The IUPAC name of 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate (CID 46874276) is 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate.

What is the SMILES notation for 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate?

The canonical SMILES for 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate is O=C(CC(=O)OC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1ccc(O)cn1.

What is the InChIKey of 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate?

The InChIKey is FEWYXDGLUZHHPM-JNNQJFINSA-N. The full InChI is InChI=1S/C18H19N3O10/c22-10-2-1-9(19-6-10)7-29-13(24)5-14(25)30-8-11-15(26)16(27)17(31-11)21-4-3-12(23)20-18(21)28/h1-4,6,11,15-17,22,26-27H,5,7-8H2,(H,20,23,28)/t11-,15-,16-,17?/m1/s1.

What are the key properties of 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate?

1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate has a molecular weight of 437.36 g/mol, XLogP of -2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate is sourced from PubChem (CID 46874276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).