[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

C58H52F2N11O13P2S+ — CID 129081097

IUPAC[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[P+](=O)O)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H51F2N11O13P2S/c1-76-40-23-19-38(20-24-40)58(37-17-10-5-11-18-37,39-21-25-41(77-2)26-22-39)78-29-43-48(45(60)56(82-43)70-33-66-46-50(62-31-64-52(46)70)68-54(72)35-13-6-3-7-14-35)84-86(87,79-28-12-27-61)80-30-42-44(59)49(83-85(74)75)57(81-42)71-34-67-47-51(63-32-65-53(47)71)69-55(73)36-15-8-4-9-16-36/h3-11,13-26,31-34,42-45,48-49,56-57H,12,28-30H2,1-2H3,(H2-,62,63,64,65,68,69,72,73,74,75)/p+1/t42-,43-,44+,45-,48-,49-,56-,57-,86?/m1/s1
InChIKeyPZIDIZVWNXXETJ-TZZXXFEWSA-O
MW1243.13 g/mol
LogP9.26
Rot. Bonds24

About [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 129081097) has the molecular formula C58H52F2N11O13P2S+ and a molecular weight of 1243.13 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID129081097
Molecular FormulaC58H52F2N11O13P2S+
Molecular Weight1243.13 g/mol
Exact Mass1242.29
IUPAC Name[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[P+](=O)O)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H51F2N11O13P2S/c1-76-40-23-19-38(20-24-40)58(37-17-10-5-11-18-37,39-21-25-41(77-2)26-22-39)78-29-43-48(45(60)56(82-43)70-33-66-46-50(62-31-64-52(46)70)68-54(72)35-13-6-3-7-14-35)84-86(87,79-28-12-27-61)80-30-42-44(59)49(83-85(74)75)57(81-42)71-34-67-47-51(63-32-65-53(47)71)69-55(73)36-15-8-4-9-16-36/h3-11,13-26,31-34,42-45,48-49,56-57H,12,28-30H2,1-2H3,(H2-,62,63,64,65,68,69,72,73,74,75)/p+1/t42-,43-,44+,45-,48-,49-,56-,57-,86?/m1/s1
InChIKeyPZIDIZVWNXXETJ-TZZXXFEWSA-O
XLogP9.26
TPSA289.56 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.13
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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'}

Analyze [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 129081097) is [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[P+](=O)O)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is PZIDIZVWNXXETJ-TZZXXFEWSA-O. The full InChI is InChI=1S/C58H51F2N11O13P2S/c1-76-40-23-19-38(20-24-40)58(37-17-10-5-11-18-37,39-21-25-41(77-2)26-22-39)78-29-43-48(45(60)56(82-43)70-33-66-46-50(62-31-64-52(46)70)68-54(72)35-13-6-3-7-14-35)84-86(87,79-28-12-27-61)80-30-42-44(59)49(83-85(74)75)57(81-42)71-34-67-47-51(63-32-65-53(47)71)69-55(73)36-15-8-4-9-16-36/h3-11,13-26,31-34,42-45,48-49,56-57H,12,28-30H2,1-2H3,(H2-,62,63,64,65,68,69,72,73,74,75)/p+1/t42-,43-,44+,45-,48-,49-,56-,57-,86?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1243.13 g/mol, XLogP of 9.26, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 129081097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).