[5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene

C24H28N3O8P — CID 142312426

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

[5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene (PubChem CID 142312426) has the molecular formula C24H28N3O8P and a molecular weight of 517.48 g/mol. Its IUPAC name is [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene.

Molecular Properties

• Compound Name: [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene
• PubChem CID: 142312426
• Molecular Formula: C24H28N3O8P
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.16
• IUPAC Name: [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene
• SMILES: C=CC.O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1ccc(-c2ccccc2)cn1
• InChI: InChI=1S/C21H22N3O8P.C3H6/c25-17-8-9-23(20-19(27)18(26)16(32-20)12-31-33(29)30)21(28)24(17)11-15-7-6-14(10-22-15)13-4-2-1-3-5-13;1-3-2/h1-10,16,18-20,26-27,29-30H,11-12H2;3H,1H2,2H3
• InChIKey: QCMSXECJFKYJLY-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 156.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene (CID 142312426) is [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene.

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

The canonical SMILES for [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene is C=CC.O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1ccc(-c2ccccc2)cn1.

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

The InChIKey is QCMSXECJFKYJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O8P.C3H6/c25-17-8-9-23(20-19(27)18(26)16(32-20)12-31-33(29)30)21(28)24(17)11-15-7-6-14(10-22-15)13-4-2-1-3-5-13;1-3-2/h1-10,16,18-20,26-27,29-30H,11-12H2;3H,1H2,2H3.

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

[5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene has a molecular weight of 517.48 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene is sourced from PubChem (CID 142312426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).