[1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid

C19H28F2N3O7P — CID 123431580

About [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid

[1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid (PubChem CID 123431580) has the molecular formula C19H28F2N3O7P and a molecular weight of 479.42 g/mol. Its IUPAC name is [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid
• PubChem CID: 123431580
• Molecular Formula: C19H28F2N3O7P
• Molecular Weight: 479.42 g/mol
• Exact Mass: 479.16
• IUPAC Name: [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid
• SMILES: CCC(C)(CC1OC(N2C=c3c(F)c(F)[nH]c3=NC2)C(O)C1O)OP(=O)(O)C1(CC)CO1
• InChI: InChI=1S/C19H28F2N3O7P/c1-4-18(3,31-32(27,28)19(5-2)8-29-19)6-11-13(25)14(26)17(30-11)24-7-10-12(20)15(21)23-16(10)22-9-24/h7,11,13-14,17,25-26H,4-6,8-9H2,1-3H3,(H,22,23)(H,27,28)
• InChIKey: RFDPWLGBGLVXCN-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 140.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.42
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?

The IUPAC name of [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid (CID 123431580) is [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid.

What is the SMILES notation for [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?

The canonical SMILES for [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid is CCC(C)(CC1OC(N2C=c3c(F)c(F)[nH]c3=NC2)C(O)C1O)OP(=O)(O)C1(CC)CO1.

What is the InChIKey of [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?

The InChIKey is RFDPWLGBGLVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N3O7P/c1-4-18(3,31-32(27,28)19(5-2)8-29-19)6-11-13(25)14(26)17(30-11)24-7-10-12(20)15(21)23-16(10)22-9-24/h7,11,13-14,17,25-26H,4-6,8-9H2,1-3H3,(H,22,23)(H,27,28).

What are the key properties of [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?

[1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid has a molecular weight of 479.42 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid is sourced from PubChem (CID 123431580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).