2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate

C55H63N8O11PS — CID 135610550

About 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate

2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate (PubChem CID 135610550) has the molecular formula C55H63N8O11PS and a molecular weight of 1075.19 g/mol. Its IUPAC name is 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate
• PubChem CID: 135610550
• Molecular Formula: C55H63N8O11PS
• Molecular Weight: 1075.19 g/mol
• Exact Mass: 1074.41
• IUPAC Name: 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)OCCS(=O)(=O)c5cccc6c(N(C)C)cccc56)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H63N8O11PS/c1-36(2)63(37(3)4)75(72-30-14-29-56)74-46-33-49(73-47(46)34-71-55(38-15-10-9-11-16-38,39-21-25-41(68-7)26-22-39)40-23-27-42(69-8)28-24-40)62-35-57-50-51(62)58-53(59-52(50)64)60-54(65)70-31-32-76(66,67)48-20-13-17-43-44(48)18-12-19-45(43)61(5)6/h9-13,15-28,35-37,46-47,49H,14,30-34H2,1-8H3,(H2,58,59,60,64,65)/t46-,47+,49+,75?/m0/s1
• InChIKey: FEMYZYJHIWEKTD-HXUABNPZSA-N
• XLogP: 9.34
• TPSA: 221.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.19
LogP ≤ 5	9.34
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate?

The IUPAC name of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate (CID 135610550) is 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate.

What is the SMILES notation for 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate?

The canonical SMILES for 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)OCCS(=O)(=O)c5cccc6c(N(C)C)cccc56)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate?

The InChIKey is FEMYZYJHIWEKTD-HXUABNPZSA-N. The full InChI is InChI=1S/C55H63N8O11PS/c1-36(2)63(37(3)4)75(72-30-14-29-56)74-46-33-49(73-47(46)34-71-55(38-15-10-9-11-16-38,39-21-25-41(68-7)26-22-39)40-23-27-42(69-8)28-24-40)62-35-57-50-51(62)58-53(59-52(50)64)60-54(65)70-31-32-76(66,67)48-20-13-17-43-44(48)18-12-19-45(43)61(5)6/h9-13,15-28,35-37,46-47,49H,14,30-34H2,1-8H3,(H2,58,59,60,64,65)/t46-,47+,49+,75?/m0/s1.

What are the key properties of 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate?

2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate has a molecular weight of 1075.19 g/mol, XLogP of 9.34, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate is sourced from PubChem (CID 135610550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).