[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate

C45H46Cl2N9O14PS — CID 11457473

About [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 11457473) has the molecular formula C45H46Cl2N9O14PS and a molecular weight of 1070.86 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 11457473
• Molecular Formula: C45H46Cl2N9O14PS
• Molecular Weight: 1070.86 g/mol
• Exact Mass: 1069.20
• IUPAC Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1C[C@H](n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)O[C@@H]1COP(=O)(O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(C)=O)SCC#N
• InChI: InChI=1S/C45H46Cl2N9O14PS/c1-24(2)41(60)53-44-52-40-39(43(54-44)69-30-18-28(46)11-12-29(30)47)49-23-56(40)37-19-31(68-38(59)13-10-25(3)57)34(67-37)22-65-71(63,72-17-15-48)70-32-20-36(66-33(32)21-64-26(4)58)55-16-14-35(51-45(55)62)50-42(61)27-8-6-5-7-9-27/h5-9,11-12,14,16,18,23-24,31-34,36-37H,10,13,17,19-22H2,1-4H3,(H,50,51,61,62)(H,52,53,54,60)/t31-,32-,33+,34+,36+,37+,71?/m0/s1
• InChIKey: SRBNFSVGQCLBLG-SSNPWHGESA-N
• XLogP: 7.21
• TPSA: 293.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.86
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate (CID 11457473) is [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1C[C@H](n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)O[C@@H]1COP(=O)(O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(C)=O)SCC#N.

What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate?

The InChIKey is SRBNFSVGQCLBLG-SSNPWHGESA-N. The full InChI is InChI=1S/C45H46Cl2N9O14PS/c1-24(2)41(60)53-44-52-40-39(43(54-44)69-30-18-28(46)11-12-29(30)47)49-23-56(40)37-19-31(68-38(59)13-10-25(3)57)34(67-37)22-65-71(63,72-17-15-48)70-32-20-36(66-33(32)21-64-26(4)58)55-16-14-35(51-45(55)62)50-42(61)27-8-6-5-7-9-27/h5-9,11-12,14,16,18,23-24,31-34,36-37H,10,13,17,19-22H2,1-4H3,(H,50,51,61,62)(H,52,53,54,60)/t31-,32-,33+,34+,36+,37+,71?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate?

[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1070.86 g/mol, XLogP of 7.21, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-(cyanomethylsulfanyl)phosphoryl]oxymethyl]-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 11457473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).