ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate

C45H56N5O12P — CID 177411847

About ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate

ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate (PubChem CID 177411847) has the molecular formula C45H56N5O12P and a molecular weight of 889.94 g/mol. Its IUPAC name is ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate
• PubChem CID: 177411847
• Molecular Formula: C45H56N5O12P
• Molecular Weight: 889.94 g/mol
• Exact Mass: 889.37
• IUPAC Name: ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate
• SMILES: CCOC(=O)/C(C)=N/OCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C45H56N5O12P/c1-9-56-43(52)32(6)48-59-29-57-41-40(62-63(60-27-13-25-46)50(30(2)3)31(4)5)38(61-42(41)49-26-24-39(51)47-44(49)53)28-58-45(33-14-11-10-12-15-33,34-16-20-36(54-7)21-17-34)35-18-22-37(55-8)23-19-35/h10-12,14-24,26,30-31,38,40-42H,9,13,27-29H2,1-8H3,(H,47,51,53)/b48-32+/t38-,40-,41-,42-,63?/m1/s1
• InChIKey: KTXFVKWGAYKAEC-XFPSYKOGSA-N
• XLogP: 6.42
• TPSA: 194.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.94
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate?

The IUPAC name of ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate (CID 177411847) is ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate.

What is the SMILES notation for ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate?

The canonical SMILES for ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate is CCOC(=O)/C(C)=N/OCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate?

The InChIKey is KTXFVKWGAYKAEC-XFPSYKOGSA-N. The full InChI is InChI=1S/C45H56N5O12P/c1-9-56-43(52)32(6)48-59-29-57-41-40(62-63(60-27-13-25-46)50(30(2)3)31(4)5)38(61-42(41)49-26-24-39(51)47-44(49)53)28-58-45(33-14-11-10-12-15-33,34-16-20-36(54-7)21-17-34)35-18-22-37(55-8)23-19-35/h10-12,14-24,26,30-31,38,40-42H,9,13,27-29H2,1-8H3,(H,47,51,53)/b48-32+/t38-,40-,41-,42-,63?/m1/s1.

What are the key properties of ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate?

ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate has a molecular weight of 889.94 g/mol, XLogP of 6.42, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate is sourced from PubChem (CID 177411847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).