[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C56H55FN11O15P2S+ — CID 137102483

IUPAC[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H54FN11O15P2S/c1-32(2)49(69)65-54-64-48-42(51(71)66-54)62-31-68(48)52-43(82-84(72)73)40(57)39(80-52)26-79-85(86,78-25-11-24-58)83-45-44-53(67-30-61-41-46(59-29-60-47(41)67)63-50(70)33-12-7-5-8-13-33)81-55(45,27-76-44)28-77-56(34-14-9-6-10-15-34,35-16-20-37(74-3)21-17-35)36-18-22-38(75-4)23-19-36/h5-10,12-23,29-32,39-40,43-45,52-53H,11,25-28H2,1-4H3,(H3-,59,60,63,64,65,66,69,70,71,72,73)/p+1/t39-,40+,43-,44-,45+,52-,53-,55-,85?/m1/s1
InChIKeySMVBHZWDRWSEMT-PYJXLZNGSA-O
MW1235.13 g/mol
LogP7.33
Rot. Bonds24

About [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 137102483) has the molecular formula C56H55FN11O15P2S+ and a molecular weight of 1235.13 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID137102483
Molecular FormulaC56H55FN11O15P2S+
Molecular Weight1235.13 g/mol
Exact Mass1234.31
IUPAC Name[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H54FN11O15P2S/c1-32(2)49(69)65-54-64-48-42(51(71)66-54)62-31-68(48)52-43(82-84(72)73)40(57)39(80-52)26-79-85(86,78-25-11-24-58)83-45-44-53(67-30-61-41-46(59-29-60-47(41)67)63-50(70)33-12-7-5-8-13-33)81-55(45,27-76-44)28-77-56(34-14-9-6-10-15-34,35-16-20-37(74-3)21-17-35)36-18-22-38(75-4)23-19-36/h5-10,12-23,29-32,39-40,43-45,52-53H,11,25-28H2,1-4H3,(H3-,59,60,63,64,65,66,69,70,71,72,73)/p+1/t39-,40+,43-,44-,45+,52-,53-,55-,85?/m1/s1
InChIKeySMVBHZWDRWSEMT-PYJXLZNGSA-O
XLogP7.33
TPSA318.76 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.13
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[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,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 137102483) is [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is SMVBHZWDRWSEMT-PYJXLZNGSA-O. The full InChI is InChI=1S/C56H54FN11O15P2S/c1-32(2)49(69)65-54-64-48-42(51(71)66-54)62-31-68(48)52-43(82-84(72)73)40(57)39(80-52)26-79-85(86,78-25-11-24-58)83-45-44-53(67-30-61-41-46(59-29-60-47(41)67)63-50(70)33-12-7-5-8-13-33)81-55(45,27-76-44)28-77-56(34-14-9-6-10-15-34,35-16-20-37(74-3)21-17-35)36-18-22-38(75-4)23-19-36/h5-10,12-23,29-32,39-40,43-45,52-53H,11,25-28H2,1-4H3,(H3-,59,60,63,64,65,66,69,70,71,72,73)/p+1/t39-,40+,43-,44-,45+,52-,53-,55-,85?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1235.13 g/mol, XLogP of 7.33, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 137102483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).