[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium

C57H55N7O9P+ — CID 90314274

About [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium

[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium (PubChem CID 90314274) has the molecular formula C57H55N7O9P+ and a molecular weight of 1013.08 g/mol. Its IUPAC name is [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium
• PubChem CID: 90314274
• Molecular Formula: C57H55N7O9P+
• Molecular Weight: 1013.08 g/mol
• Exact Mass: 1012.38
• IUPAC Name: [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)C(n3cc(-c4ccc5ccc6cccc7ccc4c5c67)nn3)C2O[P+](=O)OCC(C#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H54N7O9P/c1-35(2)64(36(3)4)43(31-58)33-71-74(67)73-54-49(34-70-57(40-13-8-7-9-14-40,41-19-23-44(68-5)24-20-41)42-21-25-45(69-6)26-22-42)72-55(62-30-29-50(65)59-56(62)66)53(54)63-32-48(60-61-63)46-27-17-39-16-15-37-11-10-12-38-18-28-47(46)52(39)51(37)38/h7-30,32,35-36,43,49,53-55H,33-34H2,1-6H3/p+1/t43?,49-,53?,54?,55-/m0/s1
• InChIKey: NIJKTNYWYHYXDY-YHUYVJLVSA-O
• XLogP: 9.93
• TPSA: 185.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.08
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium?

The IUPAC name of [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium (CID 90314274) is [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium.

What is the SMILES notation for [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium?

The canonical SMILES for [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium is COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)C(n3cc(-c4ccc5ccc6cccc7ccc4c5c67)nn3)C2O[P+](=O)OCC(C#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium?

The InChIKey is NIJKTNYWYHYXDY-YHUYVJLVSA-O. The full InChI is InChI=1S/C57H54N7O9P/c1-35(2)64(36(3)4)43(31-58)33-71-74(67)73-54-49(34-70-57(40-13-8-7-9-14-40,41-19-23-44(68-5)24-20-41)42-21-25-45(69-6)26-22-42)72-55(62-30-29-50(65)59-56(62)66)53(54)63-32-48(60-61-63)46-27-17-39-16-15-37-11-10-12-38-18-28-47(46)52(39)51(37)38/h7-30,32,35-36,43,49,53-55H,33-34H2,1-6H3/p+1/t43?,49-,53?,54?,55-/m0/s1.

What are the key properties of [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium?

[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium has a molecular weight of 1013.08 g/mol, XLogP of 9.93, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(4-pyren-1-yltriazol-1-yl)oxolan-3-yl]oxy-[2-cyano-2-[di(propan-2-yl)amino]ethoxy]-oxophosphanium is sourced from PubChem (CID 90314274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).