[[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C32H54N4O12P2 — CID 118894424

About [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 118894424) has the molecular formula C32H54N4O12P2 and a molecular weight of 748.75 g/mol. Its IUPAC name is [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 118894424
• Molecular Formula: C32H54N4O12P2
• Molecular Weight: 748.75 g/mol
• Exact Mass: 748.32
• IUPAC Name: [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CO[C@H]1C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OCOCC(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H54N4O12P2/c1-22(2)36(23(3)4)49(44-17-12-15-33)48-26-24(47-28(27(26)41-11)35-16-13-25(37)34-30(35)39)14-18-50(40,45-20-42-19-31(5,6)7)46-21-43-29(38)32(8,9)10/h13-14,16,18,22-24,26-28H,12,17,19-21H2,1-11H3,(H,34,37,39)/b18-14+/t24-,26?,27+,28-,49?,50?/m1/s1
• InChIKey: ZFJNWRYGAWTHEQ-ZCPVKLLASA-N
• XLogP: 5.42
• TPSA: 189.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.75
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 118894424) is [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CO[C@H]1C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OCOCC(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is ZFJNWRYGAWTHEQ-ZCPVKLLASA-N. The full InChI is InChI=1S/C32H54N4O12P2/c1-22(2)36(23(3)4)49(44-17-12-15-33)48-26-24(47-28(27(26)41-11)35-16-13-25(37)34-30(35)39)14-18-50(40,45-20-42-19-31(5,6)7)46-21-43-29(38)32(8,9)10/h13-14,16,18,22-24,26-28H,12,17,19-21H2,1-11H3,(H,34,37,39)/b18-14+/t24-,26?,27+,28-,49?,50?/m1/s1.

What are the key properties of [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 748.75 g/mol, XLogP of 5.42, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118894424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).