[5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite

C₂₀H₂₁N₄O₈P — CID 142312321

About [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite

[5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (PubChem CID 142312321) has the molecular formula C₂₀H₂₁N₄O₈P and a molecular weight of 476.38 g/mol. Its IUPAC name is [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• PubChem CID: 142312321
• Molecular Formula: C₂₀H₂₁N₄O₈P
• Molecular Weight: 476.38 g/mol
• Exact Mass: 476.11
• IUPAC Name: [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• SMILES: O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccccn2)ccn1
• InChI: InChI=1S/C20H21N4O8P/c25-16-5-8-23(19-18(27)17(26)15(32-19)11-31-33(29)30)20(28)24(16)10-13-9-12(4-7-21-13)14-3-1-2-6-22-14/h1-9,15,17-19,26-27,29-30H,10-11H2
• InChIKey: FXXHVOHRAAOMDX-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 169.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.38
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The IUPAC name of [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (CID 142312321) is [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

What is the SMILES notation for [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The canonical SMILES for [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccccn2)ccn1.

What is the InChIKey of [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The InChIKey is FXXHVOHRAAOMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O8P/c25-16-5-8-23(19-18(27)17(26)15(32-19)11-31-33(29)30)20(28)24(16)10-13-9-12(4-7-21-13)14-3-1-2-6-22-14/h1-9,15,17-19,26-27,29-30H,10-11H2.

What are the key properties of [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

[5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite has a molecular weight of 476.38 g/mol, XLogP of -0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 142312321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142312321 — identifiers, structure, computed properties (public domain)

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