1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C19H20F2N3O9P — CID 123785610

About 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123785610) has the molecular formula C19H20F2N3O9P and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 123785610
• Molecular Formula: C19H20F2N3O9P
• Molecular Weight: 503.35 g/mol
• Exact Mass: 503.09
• IUPAC Name: 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=C1OCCC1NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O)Oc1ccccc1
• InChI: InChI=1S/C19H20F2N3O9P/c20-19(21)15(26)13(32-17(19)24-8-6-14(25)22-18(24)28)10-31-34(29,23-12-7-9-30-16(12)27)33-11-4-2-1-3-5-11/h1-6,8,12-13,15,17,26H,7,9-10H2,(H,23,29)(H,22,25,28)
• InChIKey: SMBKZPVIKACXCZ-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 123785610) is 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=C1OCCC1NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O)Oc1ccccc1.

What is the InChIKey of 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is SMBKZPVIKACXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N3O9P/c20-19(21)15(26)13(32-17(19)24-8-6-14(25)22-18(24)28)10-31-34(29,23-12-7-9-30-16(12)27)33-11-4-2-1-3-5-11/h1-6,8,12-13,15,17,26H,7,9-10H2,(H,23,29)(H,22,25,28).

What are the key properties of 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 503.35 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123785610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).