N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide

C45H53N8O4P — CID 170133424

About N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 170133424) has the molecular formula C45H53N8O4P and a molecular weight of 800.94 g/mol. Its IUPAC name is N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 170133424
• Molecular Formula: C45H53N8O4P
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.39
• IUPAC Name: N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCCN)OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H53N8O4P/c1-32(2)53(33(3)4)58(55-27-17-26-46)56-29-39-38(51-45(35-20-11-6-12-21-35,36-22-13-7-14-23-36)37-24-15-8-16-25-37)28-40(57-39)52-31-49-41-42(47-30-48-43(41)52)50-44(54)34-18-9-5-10-19-34/h5-16,18-25,30-33,38-40,51H,17,26-29,46H2,1-4H3,(H,47,48,50,54)
• InChIKey: CSDNCQGSSQBIME-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide (CID 170133424) is N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide is CC(C)N(C(C)C)P(OCCCN)OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is CSDNCQGSSQBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N8O4P/c1-32(2)53(33(3)4)58(55-27-17-26-46)56-29-39-38(51-45(35-20-11-6-12-21-35,36-22-13-7-14-23-36)37-24-15-8-16-25-37)28-40(57-39)52-31-49-41-42(47-30-48-43(41)52)50-44(54)34-18-9-5-10-19-34/h5-16,18-25,30-33,38-40,51H,17,26-29,46H2,1-4H3,(H,47,48,50,54).

What are the key properties of N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 800.94 g/mol, XLogP of 8.04, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 170133424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).