3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

C21H35FN3O8P — CID 123429839

About 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123429839) has the molecular formula C21H35FN3O8P and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 123429839
• Molecular Formula: C21H35FN3O8P
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(CC)(CC1OC(N2C=C3C(F)=C(C)NC3NC2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C21H35FN3O8P/c1-6-20(5,29)34(30,31)33-21(7-2,8-3)9-13-15(26)16(27)18(32-13)25-10-12-14(22)11(4)23-17(12)24-19(25)28/h10,13,15-18,23,26-27,29H,6-9H2,1-5H3,(H,24,28)(H,30,31)
• InChIKey: TWFGYQYQPPUESK-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123429839) is 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(CC)(CC1OC(N2C=C3C(F)=C(C)NC3NC2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is TWFGYQYQPPUESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN3O8P/c1-6-20(5,29)34(30,31)33-21(7-2,8-3)9-13-15(26)16(27)18(32-13)25-10-12-14(22)11(4)23-17(12)24-19(25)28/h10,13,15-18,23,26-27,29H,6-9H2,1-5H3,(H,24,28)(H,30,31).

What are the key properties of 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 507.50 g/mol, XLogP of 1.74, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123429839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).