[(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate

C44H52N7O11P — CID 10629519

About [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate

[(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate (PubChem CID 10629519) has the molecular formula C44H52N7O11P and a molecular weight of 885.91 g/mol. Its IUPAC name is [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
• PubChem CID: 10629519
• Molecular Formula: C44H52N7O11P
• Molecular Weight: 885.91 g/mol
• Exact Mass: 885.35
• IUPAC Name: [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@]43OC(C)=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H52N7O11P/c1-27(2)51(28(3)4)63(59-24-12-23-45)62-36-25-38(50-42(55)47-39-40(54)48-41(46-29(5)52)49-44(39,50)61-30(6)53)60-37(36)26-58-43(31-13-10-9-11-14-31,32-15-19-34(56-7)20-16-32)33-17-21-35(57-8)22-18-33/h9-11,13-22,27-28,36-38H,12,24-26H2,1-8H3,(H2,46,48,49,52,54)/t36-,37+,38+,44+,63?/m0/s1
• InChIKey: ZUAXITXKUHRSDW-SVLIUMLDSA-N
• XLogP: 5.50
• TPSA: 211.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.91
LogP ≤ 5	5.50
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?

The IUPAC name of [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate (CID 10629519) is [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate.

What is the SMILES notation for [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?

The canonical SMILES for [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@]43OC(C)=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?

The InChIKey is ZUAXITXKUHRSDW-SVLIUMLDSA-N. The full InChI is InChI=1S/C44H52N7O11P/c1-27(2)51(28(3)4)63(59-24-12-23-45)62-36-25-38(50-42(55)47-39-40(54)48-41(46-29(5)52)49-44(39,50)61-30(6)53)60-37(36)26-58-43(31-13-10-9-11-14-31,32-15-19-34(56-7)20-16-32)33-17-21-35(57-8)22-18-33/h9-11,13-22,27-28,36-38H,12,24-26H2,1-8H3,(H2,46,48,49,52,54)/t36-,37+,38+,44+,63?/m0/s1.

What are the key properties of [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?

[(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate has a molecular weight of 885.91 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate is sourced from PubChem (CID 10629519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).