[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C55H54F2N11O14P2S+ — CID 137241400

IUPAC[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(=S)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@H](F)[C@@H]3O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H53F2N11O14P2S/c1-31(2)49(69)65-54-64-48-43(51(71)66-54)62-30-68(48)52-41(57)44(81-83(72)73)39(80-52)27-78-84(85,77-25-11-24-58)82-45-40(56)38(79-53(45)67-29-61-42-46(59-28-60-47(42)67)63-50(70)32-12-7-5-8-13-32)26-76-55(33-14-9-6-10-15-33,34-16-20-36(74-3)21-17-34)35-18-22-37(75-4)23-19-35/h5-10,12-23,28-31,38-41,44-45,52-53H,11,25-27H2,1-4H3,(H3-,59,60,63,64,65,66,69,70,71,72,73)/p+1/t38-,39-,40-,41-,44-,45-,52-,53-,84?/m1/s1
InChIKeyAFLUXIXUXUVXBP-ANXQEVTBSA-O
MW1225.11 g/mol
LogP7.89
Rot. Bonds24

About [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 137241400) has the molecular formula C55H54F2N11O14P2S+ and a molecular weight of 1225.11 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID137241400
Molecular FormulaC55H54F2N11O14P2S+
Molecular Weight1225.11 g/mol
Exact Mass1224.30
IUPAC Name[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(=S)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@H](F)[C@@H]3O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H53F2N11O14P2S/c1-31(2)49(69)65-54-64-48-43(51(71)66-54)62-30-68(48)52-41(57)44(81-83(72)73)39(80-52)27-78-84(85,77-25-11-24-58)82-45-40(56)38(79-53(45)67-29-61-42-46(59-28-60-47(42)67)63-50(70)32-12-7-5-8-13-32)26-76-55(33-14-9-6-10-15-33,34-16-20-36(74-3)21-17-34)35-18-22-37(75-4)23-19-35/h5-10,12-23,28-31,38-41,44-45,52-53H,11,25-27H2,1-4H3,(H3-,59,60,63,64,65,66,69,70,71,72,73)/p+1/t38-,39-,40-,41-,44-,45-,52-,53-,84?/m1/s1
InChIKeyAFLUXIXUXUVXBP-ANXQEVTBSA-O
XLogP7.89
TPSA309.53 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.11
LogP ≤ 57.89
H-Bond Donors ≤ 54
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,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 137241400) is [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(=S)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@H](F)[C@@H]3O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is AFLUXIXUXUVXBP-ANXQEVTBSA-O. The full InChI is InChI=1S/C55H53F2N11O14P2S/c1-31(2)49(69)65-54-64-48-43(51(71)66-54)62-30-68(48)52-41(57)44(81-83(72)73)39(80-52)27-78-84(85,77-25-11-24-58)82-45-40(56)38(79-53(45)67-29-61-42-46(59-28-60-47(42)67)63-50(70)32-12-7-5-8-13-32)26-76-55(33-14-9-6-10-15-33,34-16-20-36(74-3)21-17-34)35-18-22-37(75-4)23-19-35/h5-10,12-23,28-31,38-41,44-45,52-53H,11,25-27H2,1-4H3,(H3-,59,60,63,64,65,66,69,70,71,72,73)/p+1/t38-,39-,40-,41-,44-,45-,52-,53-,84?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1225.11 g/mol, XLogP of 7.89, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 137241400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).