N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide

C41H52N7O7P — CID 23281175

About N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide

N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide (PubChem CID 23281175) has the molecular formula C41H52N7O7P and a molecular weight of 785.88 g/mol. Its IUPAC name is N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 23281175
• Molecular Formula: C41H52N7O7P
• Molecular Weight: 785.88 g/mol
• Exact Mass: 785.37
• IUPAC Name: N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ncc(=O)nc3/N=C\N(C)C)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H52N7O7P/c1-29(2)48(30(3)4)56(53-24-12-23-42)55-36-25-39(47-40(43-28-46(5)6)45-38(49)26-44-47)54-37(36)27-52-41(31-13-10-9-11-14-31,32-15-19-34(50-7)20-16-32)33-17-21-35(51-8)22-18-33/h9-11,13-22,26,28-30,36-37,39H,12,24-25,27H2,1-8H3/b43-28-/t36-,37+,39+,56?/m0/s1
• InChIKey: IZIRRGDYCOQWFH-DMDUODFASA-N
• XLogP: 6.83
• TPSA: 145.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.88
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide (CID 23281175) is N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ncc(=O)nc3/N=C\N(C)C)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide?

The InChIKey is IZIRRGDYCOQWFH-DMDUODFASA-N. The full InChI is InChI=1S/C41H52N7O7P/c1-29(2)48(30(3)4)56(53-24-12-23-42)55-36-25-39(47-40(43-28-46(5)6)45-38(49)26-44-47)54-37(36)27-52-41(31-13-10-9-11-14-31,32-15-19-34(50-7)20-16-32)33-17-21-35(51-8)22-18-33/h9-11,13-22,26,28-30,36-37,39H,12,24-25,27H2,1-8H3/b43-28-/t36-,37+,39+,56?/m0/s1.

What are the key properties of N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide?

N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide has a molecular weight of 785.88 g/mol, XLogP of 6.83, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-oxo-1,2,4-triazin-3-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 23281175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).