S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate

C56H69FN5O12PS — CID 88557560

About S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate

S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate (PubChem CID 88557560) has the molecular formula C56H69FN5O12PS and a molecular weight of 1086.23 g/mol. Its IUPAC name is S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate.

Molecular Properties

• Compound Name: S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate
• PubChem CID: 88557560
• Molecular Formula: C56H69FN5O12PS
• Molecular Weight: 1086.23 g/mol
• Exact Mass: 1085.44
• IUPAC Name: S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate
• SMILES: C=CCOC(=O)NCCC(C)(C)C(=O)SCCOP(OC1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(NC(=O)COc3ccccc3)nc2=O)C1F)N(C(C)C)C(C)C
• InChI: InChI=1S/C56H69FN5O12PS/c1-10-33-69-54(66)58-31-30-55(6,7)52(64)76-35-34-72-75(62(38(2)3)39(4)5)74-50-46(73-51(49(50)57)61-32-29-47(60-53(61)65)59-48(63)37-70-45-19-15-12-16-20-45)36-71-56(40-17-13-11-14-18-40,41-21-25-43(67-8)26-22-41)42-23-27-44(68-9)28-24-42/h10-29,32,38-39,46,49-51H,1,30-31,33-37H2,2-9H3,(H,58,66)(H,59,60,63,65)
• InChIKey: YKPFGFHRXSUDSM-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 187.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.23
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate?

The IUPAC name of S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate (CID 88557560) is S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate.

What is the SMILES notation for S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate?

The canonical SMILES for S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate is C=CCOC(=O)NCCC(C)(C)C(=O)SCCOP(OC1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(NC(=O)COc3ccccc3)nc2=O)C1F)N(C(C)C)C(C)C.

What is the InChIKey of S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate?

The InChIKey is YKPFGFHRXSUDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69FN5O12PS/c1-10-33-69-54(66)58-31-30-55(6,7)52(64)76-35-34-72-75(62(38(2)3)39(4)5)74-50-46(73-51(49(50)57)61-32-29-47(60-53(61)65)59-48(63)37-70-45-19-15-12-16-20-45)36-71-56(40-17-13-11-14-18-40,41-21-25-43(67-8)26-22-41)42-23-27-44(68-9)28-24-42/h10-29,32,38-39,46,49-51H,1,30-31,33-37H2,2-9H3,(H,58,66)(H,59,60,63,65).

What are the key properties of S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate?

S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate has a molecular weight of 1086.23 g/mol, XLogP of 9.86, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate is sourced from PubChem (CID 88557560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).