9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide

C55H60N9O7PS — CID 102318485

About 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide

9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide (PubChem CID 102318485) has the molecular formula C55H60N9O7PS and a molecular weight of 1022.18 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide
• PubChem CID: 102318485
• Molecular Formula: C55H60N9O7PS
• Molecular Weight: 1022.18 g/mol
• Exact Mass: 1021.41
• IUPAC Name: 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide
• SMILES: CNC(=S)Nc1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@H]3C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2n1
• InChI: InChI=1S/C55H60N9O7PS/c1-37(2)64(38(3)4)72(69-33-17-32-56)71-46-34-48(70-47(46)35-68-55(39-18-11-8-12-19-39,40-24-28-44(66-6)29-25-40)41-26-30-45(67-7)31-27-41)62-36-58-49-50(59-53(60-51(49)62)61-54(73)57-5)52(65)63(42-20-13-9-14-21-42)43-22-15-10-16-23-43/h8-16,18-31,36-38,46-48H,17,33-35H2,1-7H3,(H2,57,59,60,61,73)/t46-,47+,48+,72?/m0/s1
• InChIKey: XNPAUYOKWFEBOZ-PORWRRQASA-N
• XLogP: 10.70
• TPSA: 170.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.18
LogP ≤ 5	10.70
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide?

The IUPAC name of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide (CID 102318485) is 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide.

What is the SMILES notation for 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide?

The canonical SMILES for 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide is CNC(=S)Nc1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@H]3C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2n1.

What is the InChIKey of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide?

The InChIKey is XNPAUYOKWFEBOZ-PORWRRQASA-N. The full InChI is InChI=1S/C55H60N9O7PS/c1-37(2)64(38(3)4)72(69-33-17-32-56)71-46-34-48(70-47(46)35-68-55(39-18-11-8-12-19-39,40-24-28-44(66-6)29-25-40)41-26-30-45(67-7)31-27-41)62-36-58-49-50(59-53(60-51(49)62)61-54(73)57-5)52(65)63(42-20-13-9-14-21-42)43-22-15-10-16-23-43/h8-16,18-31,36-38,46-48H,17,33-35H2,1-7H3,(H2,57,59,60,61,73)/t46-,47+,48+,72?/m0/s1.

What are the key properties of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide?

9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide has a molecular weight of 1022.18 g/mol, XLogP of 10.70, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide is sourced from PubChem (CID 102318485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).