[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate

C35H45F3N5O8P — CID 10557016

About [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate

[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate (PubChem CID 10557016) has the molecular formula C35H45F3N5O8P and a molecular weight of 751.74 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate
• PubChem CID: 10557016
• Molecular Formula: C35H45F3N5O8P
• Molecular Weight: 751.74 g/mol
• Exact Mass: 751.30
• IUPAC Name: [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cc(C#CCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H45F3N5O8P/c1-24(2)43(25(3)4)52(48-20-14-18-39)49-23-29-28(51-32(45)26-15-11-9-12-16-26)21-30(50-29)42-22-27(31(44)41-34(42)47)17-10-7-5-6-8-13-19-40-33(46)35(36,37)38/h9,11-12,15-16,22,24-25,28-30H,5-8,13-14,19-21,23H2,1-4H3,(H,40,46)(H,41,44,47)/t28-,29+,30+,52?/m0/s1
• InChIKey: HNSPPEFYZJNGOR-FEPMXIKXSA-N
• XLogP: 5.32
• TPSA: 164.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate (CID 10557016) is [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate is CC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cc(C#CCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate?

The InChIKey is HNSPPEFYZJNGOR-FEPMXIKXSA-N. The full InChI is InChI=1S/C35H45F3N5O8P/c1-24(2)43(25(3)4)52(48-20-14-18-39)49-23-29-28(51-32(45)26-15-11-9-12-16-26)21-30(50-29)42-22-27(31(44)41-34(42)47)17-10-7-5-6-8-13-19-40-33(46)35(36,37)38/h9,11-12,15-16,22,24-25,28-30H,5-8,13-14,19-21,23H2,1-4H3,(H,40,46)(H,41,44,47)/t28-,29+,30+,52?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate?

[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate has a molecular weight of 751.74 g/mol, XLogP of 5.32, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 10557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).