[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate

C83H91N12O16P — CID 59438989

IUPAC[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)CCC(C)C)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C83H91N12O16P/c1-8-41-106-112(107-47-69-66(110-74(99)39-25-53(4)96)42-72(109-69)94-50-89-75-77(85-48-87-79(75)94)91-71(98)23-16-40-93(5)82(101)104-45-65-63-21-14-12-19-61(63)62-20-13-15-22-64(62)65)111-67-43-73(95-51-90-76-78(86-49-88-80(76)95)92-81(100)55-28-26-54(27-29-55)44-84-70(97)38-24-52(2)3)108-68(67)46-105-83(56-17-10-9-11-18-56,57-30-34-59(102-6)35-31-57)58-32-36-60(103-7)37-33-58/h9-15,17-22,26-37,48-52,65-69,72-73H,8,16,23-25,38-47H2,1-7H3,(H,84,97)(H,85,87,91,98)(H,86,88,92,100)/t66?,67?,68-,69-,72-,73-,112?/m1/s1
InChIKeyWGNLHZBGMQJMJY-IJOZUPTRSA-N
MW1543.68 g/mol
LogP13.51
Rot. Bonds36

About [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 59438989) has the molecular formula C83H91N12O16P and a molecular weight of 1543.68 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate
PubChem CID59438989
Molecular FormulaC83H91N12O16P
Molecular Weight1543.68 g/mol
Exact Mass1542.64
IUPAC Name[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)CCC(C)C)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C83H91N12O16P/c1-8-41-106-112(107-47-69-66(110-74(99)39-25-53(4)96)42-72(109-69)94-50-89-75-77(85-48-87-79(75)94)91-71(98)23-16-40-93(5)82(101)104-45-65-63-21-14-12-19-61(63)62-20-13-15-22-64(62)65)111-67-43-73(95-51-90-76-78(86-49-88-80(76)95)92-81(100)55-28-26-54(27-29-55)44-84-70(97)38-24-52(2)3)108-68(67)46-105-83(56-17-10-9-11-18-56,57-30-34-59(102-6)35-31-57)58-32-36-60(103-7)37-33-58/h9-15,17-22,26-37,48-52,65-69,72-73H,8,16,23-25,38-47H2,1-7H3,(H,84,97)(H,85,87,91,98)(H,86,88,92,100)/t66?,67?,68-,69-,72-,73-,112?/m1/s1
InChIKeyWGNLHZBGMQJMJY-IJOZUPTRSA-N
XLogP13.51
TPSA321.25 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.68
LogP ≤ 513.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate (CID 59438989) is [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate is CCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)CCC(C)C)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is WGNLHZBGMQJMJY-IJOZUPTRSA-N. The full InChI is InChI=1S/C83H91N12O16P/c1-8-41-106-112(107-47-69-66(110-74(99)39-25-53(4)96)42-72(109-69)94-50-89-75-77(85-48-87-79(75)94)91-71(98)23-16-40-93(5)82(101)104-45-65-63-21-14-12-19-61(63)62-20-13-15-22-64(62)65)111-67-43-73(95-51-90-76-78(86-49-88-80(76)95)92-81(100)55-28-26-54(27-29-55)44-84-70(97)38-24-52(2)3)108-68(67)46-105-83(56-17-10-9-11-18-56,57-30-34-59(102-6)35-31-57)58-32-36-60(103-7)37-33-58/h9-15,17-22,26-37,48-52,65-69,72-73H,8,16,23-25,38-47H2,1-7H3,(H,84,97)(H,85,87,91,98)(H,86,88,92,100)/t66?,67?,68-,69-,72-,73-,112?/m1/s1.
What are the key properties of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1543.68 g/mol, XLogP of 13.51, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 59438989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).