[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide

C114H109BF4N20O18P2 — CID 158192124

IUPAC[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESCCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OP(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1F.[BH3-][P+](C)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(F)[C@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC1C(F)C(CC)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C57H56BF2N10O9P.C57H53F2N10O9P/c1-5-41-43(59)48(56(76-41)70-33-66-46-50(62-31-64-52(46)70)68-54(72)35-17-11-7-12-18-35)79-80(4,58)75-29-42-47(44(60)55(77-42)69-32-65-45-49(61-30-63-51(45)69)67-53(71)34-15-9-6-10-16-34)78-57(36-19-13-8-14-20-36,37-21-25-39(73-2)26-22-37)38-23-27-40(74-3)28-24-38;1-5-41-43(58)48(56(75-41)69-33-65-46-50(61-31-63-52(46)69)67-54(71)35-17-11-7-12-18-35)78-79(4)74-29-42-47(44(59)55(76-42)68-32-64-45-49(60-30-62-51(45)68)66-53(70)34-15-9-6-10-16-34)77-57(36-19-13-8-14-20-36,37-21-25-39(72-2)26-22-37)38-23-27-40(73-3)28-24-38/h6-28,30-33,41-44,47-48,55-56H,5,29H2,1-4,58H3,(H,61,63,67,71)(H,62,64,68,72);6-28,30-33,41-44,47-48,55-56H,5,29H2,1-4H3,(H,60,62,66,70)(H,61,63,67,71)/t41?,42-,43?,44?,47+,48?,55-,56?,80?;41?,42-,43?,44?,47+,48?,55-,56?,79?/m11/s1
InChIKeyFZWRYJLJCVLSBR-BYIGCKGESA-N
MW2196.00 g/mol
LogP18.40
Rot. Bonds38

About [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide

[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158192124) has the molecular formula C114H109BF4N20O18P2 and a molecular weight of 2196.00 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide
PubChem CID158192124
Molecular FormulaC114H109BF4N20O18P2
Molecular Weight2196.00 g/mol
Exact Mass2194.77
IUPAC Name[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESCCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OP(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1F.[BH3-][P+](C)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(F)[C@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC1C(F)C(CC)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C57H56BF2N10O9P.C57H53F2N10O9P/c1-5-41-43(59)48(56(76-41)70-33-66-46-50(62-31-64-52(46)70)68-54(72)35-17-11-7-12-18-35)79-80(4,58)75-29-42-47(44(60)55(77-42)69-32-65-45-49(61-30-63-51(45)69)67-53(71)34-15-9-6-10-16-34)78-57(36-19-13-8-14-20-36,37-21-25-39(73-2)26-22-37)38-23-27-40(74-3)28-24-38;1-5-41-43(58)48(56(75-41)69-33-65-46-50(61-31-63-52(46)69)67-54(71)35-17-11-7-12-18-35)78-79(4)74-29-42-47(44(59)55(76-42)68-32-64-45-49(60-30-62-51(45)68)66-53(70)34-15-9-6-10-16-34)77-57(36-19-13-8-14-20-36,37-21-25-39(72-2)26-22-37)38-23-27-40(73-3)28-24-38/h6-28,30-33,41-44,47-48,55-56H,5,29H2,1-4,58H3,(H,61,63,67,71)(H,62,64,68,72);6-28,30-33,41-44,47-48,55-56H,5,29H2,1-4H3,(H,60,62,66,70)(H,61,63,67,71)/t41?,42-,43?,44?,47+,48?,55-,56?,80?;41?,42-,43?,44?,47+,48?,55-,56?,79?/m11/s1
InChIKeyFZWRYJLJCVLSBR-BYIGCKGESA-N
XLogP18.40
TPSA420.02 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002196.00
LogP ≤ 518.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
CID 172642358
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-3-yl] methanesulfonate
CID 101029588
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102412796
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide (CID 158192124) is [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide is CCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OP(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1F.[BH3-][P+](C)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(F)[C@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC1C(F)C(CC)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is FZWRYJLJCVLSBR-BYIGCKGESA-N. The full InChI is InChI=1S/C57H56BF2N10O9P.C57H53F2N10O9P/c1-5-41-43(59)48(56(76-41)70-33-66-46-50(62-31-64-52(46)70)68-54(72)35-17-11-7-12-18-35)79-80(4,58)75-29-42-47(44(60)55(77-42)69-32-65-45-49(61-30-63-51(45)69)67-53(71)34-15-9-6-10-16-34)78-57(36-19-13-8-14-20-36,37-21-25-39(73-2)26-22-37)38-23-27-40(74-3)28-24-38;1-5-41-43(58)48(56(75-41)69-33-65-46-50(61-31-63-52(46)69)67-54(71)35-17-11-7-12-18-35)78-79(4)74-29-42-47(44(59)55(76-42)68-32-64-45-49(60-30-62-51(45)68)66-53(70)34-15-9-6-10-16-34)77-57(36-19-13-8-14-20-36,37-21-25-39(72-2)26-22-37)38-23-27-40(73-3)28-24-38/h6-28,30-33,41-44,47-48,55-56H,5,29H2,1-4,58H3,(H,61,63,67,71)(H,62,64,68,72);6-28,30-33,41-44,47-48,55-56H,5,29H2,1-4H3,(H,60,62,66,70)(H,61,63,67,71)/t41?,42-,43?,44?,47+,48?,55-,56?,80?;41?,42-,43?,44?,47+,48?,55-,56?,79?/m11/s1.
What are the key properties of [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide?
[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 2196.00 g/mol, XLogP of 18.40, 38 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-[2-(6-benzamidopurin-9-yl)-5-ethyl-4-fluorooxolan-3-yl]oxy-methylphosphaniumyl]boranuide;N-[9-[3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methoxy-methylphosphanyl]oxy-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158192124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).