[[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C32H53N4O13PS — CID 177266856

About [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 177266856) has the molecular formula C32H53N4O13PS and a molecular weight of 764.83 g/mol. Its IUPAC name is [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 177266856
• Molecular Formula: C32H53N4O13PS
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.31
• IUPAC Name: [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COC1[C@@H](OC(OCCC#N)N(C(C)C)C(C)C)[C@@H](CSP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H53N4O13PS/c1-20(2)36(21(3)4)30(43-16-12-14-33)49-24-22(48-26(25(24)42-11)35-15-13-23(37)34-29(35)40)17-51-50(41,46-18-44-27(38)31(5,6)7)47-19-45-28(39)32(8,9)10/h13,15,20-22,24-26,30H,12,16-19H2,1-11H3,(H,34,37,40)/t22-,24+,25?,26-,30?/m1/s1
• InChIKey: RARUBLXKFHHLNW-RVCACHQKSA-N
• XLogP: 4.13
• TPSA: 206.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 177266856) is [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is COC1[C@@H](OC(OCCC#N)N(C(C)C)C(C)C)[C@@H](CSP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is RARUBLXKFHHLNW-RVCACHQKSA-N. The full InChI is InChI=1S/C32H53N4O13PS/c1-20(2)36(21(3)4)30(43-16-12-14-33)49-24-22(48-26(25(24)42-11)35-15-13-23(37)34-29(35)40)17-51-50(41,46-18-44-27(38)31(5,6)7)47-19-45-28(39)32(8,9)10/h13,15,20-22,24-26,30H,12,16-19H2,1-11H3,(H,34,37,40)/t22-,24+,25?,26-,30?/m1/s1.

What are the key properties of [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 764.83 g/mol, XLogP of 4.13, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]methoxy]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methylsulfanyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177266856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).