N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

C48H59N8O11P — CID 177429695

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 177429695) has the molecular formula C48H59N8O11P and a molecular weight of 955.02 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
• PubChem CID: 177429695
• Molecular Formula: C48H59N8O11P
• Molecular Weight: 955.02 g/mol
• Exact Mass: 954.40
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)[C@H](OCOCOC(C)CC#N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H59N8O11P/c1-31(2)56(32(3)4)68(65-26-12-24-49)67-42-40(27-64-48(35-13-10-9-11-14-35,36-15-19-38(59-7)20-16-36)37-17-21-39(60-8)22-18-37)66-46(43(42)63-30-61-29-62-33(5)23-25-50)55-28-51-41-44(55)53-47(52-34(6)57)54-45(41)58/h9-11,13-22,28,31-33,40,42-43,46H,12,23,26-27,29-30H2,1-8H3,(H2,52,53,54,57,58)/t33?,40-,42-,43-,46-,68?/m1/s1
• InChIKey: CELIAOVFGPKXQW-WIVJXOCASA-N
• XLogP: 7.30
• TPSA: 226.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.02
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
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 N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide (CID 177429695) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)[C@H](OCOCOC(C)CC#N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

The InChIKey is CELIAOVFGPKXQW-WIVJXOCASA-N. The full InChI is InChI=1S/C48H59N8O11P/c1-31(2)56(32(3)4)68(65-26-12-24-49)67-42-40(27-64-48(35-13-10-9-11-14-35,36-15-19-38(59-7)20-16-36)37-17-21-39(60-8)22-18-37)66-46(43(42)63-30-61-29-62-33(5)23-25-50)55-28-51-41-44(55)53-47(52-34(6)57)54-45(41)58/h9-11,13-22,28,31-33,40,42-43,46H,12,23,26-27,29-30H2,1-8H3,(H2,52,53,54,57,58)/t33?,40-,42-,43-,46-,68?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 955.02 g/mol, XLogP of 7.30, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 177429695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).