[5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid

C23H32N4O10P2 — CID 142312445

About [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid

[5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid (PubChem CID 142312445) has the molecular formula C23H32N4O10P2 and a molecular weight of 586.48 g/mol. Its IUPAC name is [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid.

Molecular Properties

• Compound Name: [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid
• PubChem CID: 142312445
• Molecular Formula: C23H32N4O10P2
• Molecular Weight: 586.48 g/mol
• Exact Mass: 586.16
• IUPAC Name: [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid
• SMILES: CO.COPO.O=c1ccn(C2OC(COPO)C(O)C2O)c(=O)n1Cc1cc(Nc2ccccc2)ccn1
• InChI: InChI=1S/C21H23N4O7P.CH5O2P.CH4O/c26-17-7-9-24(20-19(28)18(27)16(32-20)12-31-33-30)21(29)25(17)11-15-10-14(6-8-22-15)23-13-4-2-1-3-5-13;1-3-4-2;1-2/h1-10,16,18-20,27-28,30,33H,11-12H2,(H,22,23);2,4H,1H3;2H,1H3
• InChIKey: YPYOBJMVCIQYQN-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 197.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid?

The IUPAC name of [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid (CID 142312445) is [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid.

What is the SMILES notation for [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid?

The canonical SMILES for [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid is CO.COPO.O=c1ccn(C2OC(COPO)C(O)C2O)c(=O)n1Cc1cc(Nc2ccccc2)ccn1.

What is the InChIKey of [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid?

The InChIKey is YPYOBJMVCIQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O7P.CH5O2P.CH4O/c26-17-7-9-24(20-19(28)18(27)16(32-20)12-31-33-30)21(29)25(17)11-15-10-14(6-8-22-15)23-13-4-2-1-3-5-13;1-3-4-2;1-2/h1-10,16,18-20,27-28,30,33H,11-12H2,(H,22,23);2,4H,1H3;2H,1H3.

What are the key properties of [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid?

[5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid has a molecular weight of 586.48 g/mol, XLogP of 0.08, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphinous acid;methanol;methoxyphosphinous acid is sourced from PubChem (CID 142312445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).