5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C32H33FN2O7 — CID 169068290

About 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 169068290) has the molecular formula C32H33FN2O7 and a molecular weight of 576.62 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 169068290
• Molecular Formula: C32H33FN2O7
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.23
• IUPAC Name: 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)c(F)cn([C@H]3C[C@H](OCc4ccccc4)[C@@](CO)(COCc4ccccc4)O3)c2=O)cc1
• InChI: InChI=1S/C32H33FN2O7/c1-39-26-14-12-23(13-15-26)17-35-30(37)27(33)18-34(31(35)38)29-16-28(41-20-25-10-6-3-7-11-25)32(21-36,42-29)22-40-19-24-8-4-2-5-9-24/h2-15,18,28-29,36H,16-17,19-22H2,1H3/t28-,29+,32+/m0/s1
• InChIKey: JXJLGIWTRIYYHS-NPLMNSEMSA-N
• XLogP: 3.66
• TPSA: 101.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 169068290) is 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c(F)cn([C@H]3C[C@H](OCc4ccccc4)[C@@](CO)(COCc4ccccc4)O3)c2=O)cc1.

What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is JXJLGIWTRIYYHS-NPLMNSEMSA-N. The full InChI is InChI=1S/C32H33FN2O7/c1-39-26-14-12-23(13-15-26)17-35-30(37)27(33)18-34(31(35)38)29-16-28(41-20-25-10-6-3-7-11-25)32(21-36,42-29)22-40-19-24-8-4-2-5-9-24/h2-15,18,28-29,36H,16-17,19-22H2,1H3/t28-,29+,32+/m0/s1.

What are the key properties of 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 576.62 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 169068290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).