N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide

C54H68N7O11P — CID 135976846

About N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide

N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 135976846) has the molecular formula C54H68N7O11P and a molecular weight of 1022.15 g/mol. Its IUPAC name is N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide
• PubChem CID: 135976846
• Molecular Formula: C54H68N7O11P
• Molecular Weight: 1022.15 g/mol
• Exact Mass: 1021.47
• IUPAC Name: N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C(=O)N(CCOP(O[C@@]2(O)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(C)C)C(C)C)C(C)C)cc1
• InChI: InChI=1S/C54H68N7O11P/c1-34(2)49(62)57-52-56-48-47(50(63)58-52)55-33-60(48)46-31-53(65,72-73(61(36(5)6)37(7)8)70-30-29-59(35(3)4)51(64)38-17-23-42(66-9)24-18-38)45(71-46)32-69-54(39-15-13-12-14-16-39,40-19-25-43(67-10)26-20-40)41-21-27-44(68-11)28-22-41/h12-28,33-37,45-46,65H,29-32H2,1-11H3,(H2,56,57,58,62,63)/t45-,46-,53+,73?/m1/s1
• InChIKey: ZBZVPKIGHSZLLC-XLQWNYNISA-N
• XLogP: 8.65
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.15
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide (CID 135976846) is N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(CCOP(O[C@@]2(O)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(C)C)C(C)C)C(C)C)cc1.

What is the InChIKey of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide?

The InChIKey is ZBZVPKIGHSZLLC-XLQWNYNISA-N. The full InChI is InChI=1S/C54H68N7O11P/c1-34(2)49(62)57-52-56-48-47(50(63)58-52)55-33-60(48)46-31-53(65,72-73(61(36(5)6)37(7)8)70-30-29-59(35(3)4)51(64)38-17-23-42(66-9)24-18-38)45(71-46)32-69-54(39-15-13-12-14-16-39,40-19-25-43(67-10)26-20-40)41-21-27-44(68-11)28-22-41/h12-28,33-37,45-46,65H,29-32H2,1-11H3,(H2,56,57,58,62,63)/t45-,46-,53+,73?/m1/s1.

What are the key properties of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide?

N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 1022.15 g/mol, XLogP of 8.65, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 135976846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).