[2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium

C41H51N9O3P+ — CID 144955117

About [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium

[2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium (PubChem CID 144955117) has the molecular formula C41H51N9O3P+ and a molecular weight of 748.89 g/mol. Its IUPAC name is [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium.

Molecular Properties

• Compound Name: [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium
• PubChem CID: 144955117
• Molecular Formula: C41H51N9O3P+
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.38
• IUPAC Name: [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium
• SMILES: CC(C)[NH+](C(C)C)P(OCCC#N)OCC1OC(n2cnc3c(/N=C\N(C)C)ncnc32)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H50N9O3P/c1-30(2)50(31(3)4)54(51-24-16-23-42)52-26-36-35(25-37(53-36)49-29-45-38-39(46-28-48(5)6)43-27-44-40(38)49)47-41(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-22,27-31,35-37,47H,16,24-26H2,1-6H3/p+1/b46-28-
• InChIKey: GYBKIQYITQGOTA-UVLLTXLESA-O
• XLogP: 6.16
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium?

The IUPAC name of [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium (CID 144955117) is [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium.

What is the SMILES notation for [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium?

The canonical SMILES for [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium is CC(C)[NH+](C(C)C)P(OCCC#N)OCC1OC(n2cnc3c(/N=C\N(C)C)ncnc32)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium?

The InChIKey is GYBKIQYITQGOTA-UVLLTXLESA-O. The full InChI is InChI=1S/C41H50N9O3P/c1-30(2)50(31(3)4)54(51-24-16-23-42)52-26-36-35(25-37(53-36)49-29-45-38-39(46-28-48(5)6)43-27-44-40(38)49)47-41(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-22,27-31,35-37,47H,16,24-26H2,1-6H3/p+1/b46-28-.

What are the key properties of [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium?

[2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium has a molecular weight of 748.89 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 144955117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).