N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide

C49H56N7O7P — CID 66574256

About N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide

N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide (PubChem CID 66574256) has the molecular formula C49H56N7O7P and a molecular weight of 886.00 g/mol. Its IUPAC name is N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide
• PubChem CID: 66574256
• Molecular Formula: C49H56N7O7P
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.40
• IUPAC Name: N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OCCC[C@@H]2OC[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H56N7O7P/c1-34(2)56(35(3)4)64(62-30-14-28-50)63-45-42(55-33-53-44-46(51-32-52-47(44)55)54-48(57)36-15-9-7-10-16-36)31-60-43(45)19-13-29-61-49(37-17-11-8-12-18-37,38-20-24-40(58-5)25-21-38)39-22-26-41(59-6)27-23-39/h7-12,15-18,20-27,32-35,42-43,45H,13-14,19,29-31H2,1-6H3,(H,51,52,54,57)/t42-,43-,45+,64?/m0/s1
• InChIKey: DBZHTGKBIZEKLJ-ZDRNDFPJSA-N
• XLogP: 9.49
• TPSA: 155.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.00
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide (CID 66574256) is N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide is COc1ccc(C(OCCC[C@@H]2OC[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide?

The InChIKey is DBZHTGKBIZEKLJ-ZDRNDFPJSA-N. The full InChI is InChI=1S/C49H56N7O7P/c1-34(2)56(35(3)4)64(62-30-14-28-50)63-45-42(55-33-53-44-46(51-32-52-47(44)55)54-48(57)36-15-9-7-10-16-36)31-60-43(45)19-13-29-61-49(37-17-11-8-12-18-37,38-20-24-40(58-5)25-21-38)39-22-26-41(59-6)27-23-39/h7-12,15-18,20-27,32-35,42-43,45H,13-14,19,29-31H2,1-6H3,(H,51,52,54,57)/t42-,43-,45+,64?/m0/s1.

What are the key properties of N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide?

N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide has a molecular weight of 886.00 g/mol, XLogP of 9.49, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3S,4R,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 66574256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).