N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C53H70N12O8P2S — CID 137047543

About N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 137047543) has the molecular formula C53H70N12O8P2S and a molecular weight of 1097.23 g/mol. Its IUPAC name is N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 137047543
• Molecular Formula: C53H70N12O8P2S
• Molecular Weight: 1097.23 g/mol
• Exact Mass: 1096.46
• IUPAC Name: N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: [C-]#[N+]CCOP(=S)(NC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1COP(OCCC#N)N(C(C)C)C(C)C)OCC1OC(N=CN(C)C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H70N12O8P2S/c1-36(2)50(66)59-52-58-49-48(51(67)60-52)57-35-64(49)47-31-43(44(73-47)32-69-74(68-28-19-26-54)65(37(3)4)38(5)6)62-75(76,70-29-27-55-7)71-33-45-42(30-46(72-45)56-34-63(8)9)61-53(39-20-13-10-14-21-39,40-22-15-11-16-23-40)41-24-17-12-18-25-41/h10-18,20-25,34-38,42-47,61H,19,27-33H2,1-6,8-9H3,(H,62,76)(H2,58,59,60,66,67)
• InChIKey: STADOKXETOOUSV-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 219.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.23
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 137047543) is N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [C-]#[N+]CCOP(=S)(NC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1COP(OCCC#N)N(C(C)C)C(C)C)OCC1OC(N=CN(C)C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is STADOKXETOOUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N12O8P2S/c1-36(2)50(66)59-52-58-49-48(51(67)60-52)57-35-64(49)47-31-43(44(73-47)32-69-74(68-28-19-26-54)65(37(3)4)38(5)6)62-75(76,70-29-27-55-7)71-33-45-42(30-46(72-45)56-34-63(8)9)61-53(39-20-13-10-14-21-39,40-22-15-11-16-23-40)41-24-17-12-18-25-41/h10-18,20-25,34-38,42-47,61H,19,27-33H2,1-6,8-9H3,(H,62,76)(H2,58,59,60,66,67).

What are the key properties of N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 1097.23 g/mol, XLogP of 8.08, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137047543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).