N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C51H67N8O8P — CID 156647139

About N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 156647139) has the molecular formula C51H67N8O8P and a molecular weight of 951.12 g/mol. Its IUPAC name is N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 156647139
• Molecular Formula: C51H67N8O8P
• Molecular Weight: 951.12 g/mol
• Exact Mass: 950.48
• IUPAC Name: N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@@]2(COP(OCCC#N)N(C(C)C)C(C)C)CN(C3CCCCC3)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H67N8O8P/c1-35(2)47(60)55-49-54-46-45(48(61)56-49)53-34-58(46)44-30-57(41-18-13-10-14-19-41)31-50(67-44,33-66-68(65-29-15-28-52)59(36(3)4)37(5)6)32-64-51(38-16-11-9-12-17-38,39-20-24-42(62-7)25-21-39)40-22-26-43(63-8)27-23-40/h9,11-12,16-17,20-27,34-37,41,44H,10,13-15,18-19,29-33H2,1-8H3,(H2,54,55,56,60,61)/t44-,50-,68?/m1/s1
• InChIKey: QKYJWEGDGQOIDH-ZWQUQIKOSA-N
• XLogP: 8.93
• TPSA: 178.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.12
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 156647139) is N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@@]2(COP(OCCC#N)N(C(C)C)C(C)C)CN(C3CCCCC3)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is QKYJWEGDGQOIDH-ZWQUQIKOSA-N. The full InChI is InChI=1S/C51H67N8O8P/c1-35(2)47(60)55-49-54-46-45(48(61)56-49)53-34-58(46)44-30-57(41-18-13-10-14-19-41)31-50(67-44,33-66-68(65-29-15-28-52)59(36(3)4)37(5)6)32-64-51(38-16-11-9-12-17-38,39-20-24-42(62-7)25-21-39)40-22-26-43(63-8)27-23-40/h9,11-12,16-17,20-27,34-37,41,44H,10,13-15,18-19,29-33H2,1-8H3,(H2,54,55,56,60,61)/t44-,50-,68?/m1/s1.

What are the key properties of N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 951.12 g/mol, XLogP of 8.93, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-cyclohexylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 156647139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).