[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

C30H30F2N3O10PS — CID 163724344

About [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (PubChem CID 163724344) has the molecular formula C30H30F2N3O10PS and a molecular weight of 693.62 g/mol. Its IUPAC name is [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
• PubChem CID: 163724344
• Molecular Formula: C30H30F2N3O10PS
• Molecular Weight: 693.62 g/mol
• Exact Mass: 693.14
• IUPAC Name: [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
• SMILES: COc1cc(CO)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(O)(=S)NC(=O)c5ccccc5)[C@@H](C)C4(F)F)c(=O)n3)cc2c1
• InChI: InChI=1S/C30H30F2N3O10PS/c1-17-24(16-43-46(40,47)34-27(38)18-6-4-3-5-7-18)45-28(30(17,31)32)35-9-8-21(33-29(35)39)13-25(37)42-15-23-11-19-10-22(41-2)12-20(14-36)26(19)44-23/h3-12,17,24,28,36H,13-16H2,1-2H3,(H2,34,38,40,47)/t17-,24-,28-,46?/m1/s1
• InChIKey: MOKPKGLMFLLNFF-TWGBWCSHSA-N
• XLogP: 3.61
• TPSA: 171.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?

The IUPAC name of [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (CID 163724344) is [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.

What is the SMILES notation for [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?

The canonical SMILES for [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is COc1cc(CO)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(O)(=S)NC(=O)c5ccccc5)[C@@H](C)C4(F)F)c(=O)n3)cc2c1.

What is the InChIKey of [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?

The InChIKey is MOKPKGLMFLLNFF-TWGBWCSHSA-N. The full InChI is InChI=1S/C30H30F2N3O10PS/c1-17-24(16-43-46(40,47)34-27(38)18-6-4-3-5-7-18)45-28(30(17,31)32)35-9-8-21(33-29(35)39)13-25(37)42-15-23-11-19-10-22(41-2)12-20(14-36)26(19)44-23/h3-12,17,24,28,36H,13-16H2,1-2H3,(H2,34,38,40,47)/t17-,24-,28-,46?/m1/s1.

What are the key properties of [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?

[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate has a molecular weight of 693.62 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is sourced from PubChem (CID 163724344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).