N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C28H36N7O5P — CID 167623685

About N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 167623685) has the molecular formula C28H36N7O5P and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• PubChem CID: 167623685
• Molecular Formula: C28H36N7O5P
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.25
• IUPAC Name: N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• SMILES: CC[C@@]12CO[C@@H]([C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C28H36N7O5P/c1-6-28-15-37-22(23(28)40-41(38-14-10-13-29)35(18(2)3)19(4)5)27(39-28)34-17-32-21-24(30-16-31-25(21)34)33-26(36)20-11-8-7-9-12-20/h7-9,11-12,16-19,22-23,27H,6,10,14-15H2,1-5H3,(H,30,31,33,36)/t22-,23+,27+,28+,41?/m1/s1
• InChIKey: PMRTVHJCXJSELB-OYUIFMQUSA-N
• XLogP: 4.82
• TPSA: 136.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 167623685) is N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is CC[C@@]12CO[C@@H]([C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The InChIKey is PMRTVHJCXJSELB-OYUIFMQUSA-N. The full InChI is InChI=1S/C28H36N7O5P/c1-6-28-15-37-22(23(28)40-41(38-14-10-13-29)35(18(2)3)19(4)5)27(39-28)34-17-32-21-24(30-16-31-25(21)34)33-26(36)20-11-8-7-9-12-20/h7-9,11-12,16-19,22-23,27H,6,10,14-15H2,1-5H3,(H,30,31,33,36)/t22-,23+,27+,28+,41?/m1/s1.

What are the key properties of N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 581.61 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 167623685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).