6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate

C51H68N5O10P — CID 178186090

About 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate

6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate (PubChem CID 178186090) has the molecular formula C51H68N5O10P and a molecular weight of 942.10 g/mol. Its IUPAC name is 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate.

Molecular Properties

• Compound Name: 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
• PubChem CID: 178186090
• Molecular Formula: C51H68N5O10P
• Molecular Weight: 942.10 g/mol
• Exact Mass: 941.47
• IUPAC Name: 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H68N5O10P/c1-36(2)56(37(3)4)67(64-32-16-29-52)66-45-33-47(55-34-38(5)49(54-50(55)59)53-30-14-9-10-15-31-62-48(58)28-19-39(6)57)65-46(45)35-63-51(40-17-12-11-13-18-40,41-20-24-43(60-7)25-21-41)42-22-26-44(61-8)27-23-42/h11-13,17-18,20-27,34,36-37,45-47H,9-10,14-16,19,28,30-33,35H2,1-8H3,(H,53,54,59)/t45-,46+,47+,67?/m0/s1
• InChIKey: YIGBFFPGFGSLIZ-VCTOYPRMSA-N
• XLogP: 9.41
• TPSA: 172.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.10
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?

The IUPAC name of 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate (CID 178186090) is 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate.

What is the SMILES notation for 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?

The canonical SMILES for 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?

The InChIKey is YIGBFFPGFGSLIZ-VCTOYPRMSA-N. The full InChI is InChI=1S/C51H68N5O10P/c1-36(2)56(37(3)4)67(64-32-16-29-52)66-45-33-47(55-34-38(5)49(54-50(55)59)53-30-14-9-10-15-31-62-48(58)28-19-39(6)57)65-46(45)35-63-51(40-17-12-11-13-18-40,41-20-24-43(60-7)25-21-41)42-22-26-44(61-8)27-23-42/h11-13,17-18,20-27,34,36-37,45-47H,9-10,14-16,19,28,30-33,35H2,1-8H3,(H,53,54,59)/t45-,46+,47+,67?/m0/s1.

What are the key properties of 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?

6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate has a molecular weight of 942.10 g/mol, XLogP of 9.41, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate is sourced from PubChem (CID 178186090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).