[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium

C46H56N8O10P+ — CID 148921381

About [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium

[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium (PubChem CID 148921381) has the molecular formula C46H56N8O10P+ and a molecular weight of 911.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
• PubChem CID: 148921381
• Molecular Formula: C46H56N8O10P+
• Molecular Weight: 911.97 g/mol
• Exact Mass: 911.39
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)[C@H](OCOCCC#N)[C@@H]2O[P+](O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H55N8O10P/c1-30(2)54(31(3)4)65(57,26-12-24-48)64-40-38(63-44(41(40)61-29-60-25-11-23-47)53-28-49-39-42(53)51-45(50-32(5)55)52-43(39)56)27-62-46(33-13-9-8-10-14-33,34-15-19-36(58-6)20-16-34)35-17-21-37(59-7)22-18-35/h8-10,13-22,28,30-31,38,40-41,44,57H,11-12,25-27,29H2,1-7H3,(H-,50,51,52,55,56)/p+1/t38-,40-,41-,44-,65?/m1/s1
• InChIKey: ANZJHTUKSUVCRV-GCBXTMALSA-O
• XLogP: 6.45
• TPSA: 228.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium (CID 148921381) is [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)[C@H](OCOCCC#N)[C@@H]2O[P+](O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The InChIKey is ANZJHTUKSUVCRV-GCBXTMALSA-O. The full InChI is InChI=1S/C46H55N8O10P/c1-30(2)54(31(3)4)65(57,26-12-24-48)64-40-38(63-44(41(40)61-29-60-25-11-23-47)53-28-49-39-42(53)51-45(50-32(5)55)52-43(39)56)27-62-46(33-13-9-8-10-14-33,34-15-19-36(58-6)20-16-34)35-17-21-37(59-7)22-18-35/h8-10,13-22,28,30-31,38,40-41,44,57H,11-12,25-27,29H2,1-7H3,(H-,50,51,52,55,56)/p+1/t38-,40-,41-,44-,65?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium has a molecular weight of 911.97 g/mol, XLogP of 6.45, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-cyanoethoxymethoxy)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium is sourced from PubChem (CID 148921381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).