3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile

C46H55N8O9P — CID 67279415

About 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile

3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile (PubChem CID 67279415) has the molecular formula C46H55N8O9P and a molecular weight of 894.97 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile
• PubChem CID: 67279415
• Molecular Formula: C46H55N8O9P
• Molecular Weight: 894.97 g/mol
• Exact Mass: 894.38
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile
• SMILES: COc1ccc(C(OC(C(C)=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OCOCCC#N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H55N8O9P/c1-30(2)54(31(3)4)64(60-26-12-24-48)63-41-40(61-45(42(41)59-29-58-25-11-23-47)53-28-52-38-43(49)50-27-51-44(38)53)39(32(5)55)62-46(33-13-9-8-10-14-33,34-15-19-36(56-6)20-16-34)35-17-21-37(57-7)22-18-35/h8-10,13-22,27-28,30-31,39-42,45H,11-12,25-26,29H2,1-7H3,(H2,49,50,51)/t39?,40-,41-,42-,45-,64?/m1/s1
• InChIKey: OIIAEZXVTUFLNX-JQNNMYKFSA-N
• XLogP: 7.22
• TPSA: 211.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.97
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile (CID 67279415) is 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile is COc1ccc(C(OC(C(C)=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OCOCCC#N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile?

The InChIKey is OIIAEZXVTUFLNX-JQNNMYKFSA-N. The full InChI is InChI=1S/C46H55N8O9P/c1-30(2)54(31(3)4)64(60-26-12-24-48)63-41-40(61-45(42(41)59-29-58-25-11-23-47)53-28-52-38-43(49)50-27-51-44(38)53)39(32(5)55)62-46(33-13-9-8-10-14-33,34-15-19-36(56-6)20-16-34)35-17-21-37(57-7)22-18-35/h8-10,13-22,27-28,30-31,39-42,45H,11-12,25-26,29H2,1-7H3,(H2,49,50,51)/t39?,40-,41-,42-,45-,64?/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile?

3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile has a molecular weight of 894.97 g/mol, XLogP of 7.22, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile is sourced from PubChem (CID 67279415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).