bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium

C68H72F2N22O23P3+ — CID 155034213

IUPACbis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=O)(OCCC#N)OC[C@@H]2C[C@@H](O[P+](=O)O[C@@H]3C[C@@H](COP(=O)(OCCC#N)O[C@@H]4[C@H](F)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@H]3n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)c(=O)[nH]1
InChIInChI=1S/C68H71F2N22O23P3/c1-33(2)57(95)85-67-83-55-47(61(99)87-67)79-31-91(55)65-49(43(69)41(23-93)110-65)114-117(102,104-19-11-17-71)106-25-37-21-39(63(108-37)89-29-77-45-51(73-27-75-53(45)89)81-59(97)35-13-7-5-8-14-35)112-116(101)113-40-22-38(109-64(40)90-30-78-46-52(74-28-76-54(46)90)82-60(98)36-15-9-6-10-16-36)26-107-118(103,105-20-12-18-72)115-50-44(70)42(24-94)111-66(50)92-32-80-48-56(92)84-68(88-62(48)100)86-58(96)34(3)4/h5-10,13-16,27-34,37-44,49-50,63-66,93-94H,11-12,19-26H2,1-4H3,(H5-,73,74,75,76,81,82,83,84,85,86,87,88,95,96,97,98,99,100)/p+1/t37-,38-,39+,40+,41+,42+,43+,44+,49+,50+,63+,64+,65+,66+,117?,118?/m0/s1
InChIKeyCYKYIGMRHKLBLT-XNADTWNRSA-O
MW1696.37 g/mol
LogP5.96
Rot. Bonds34

About bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium

bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 155034213) has the molecular formula C68H72F2N22O23P3+ and a molecular weight of 1696.37 g/mol. Its IUPAC name is bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
PubChem CID155034213
Molecular FormulaC68H72F2N22O23P3+
Molecular Weight1696.37 g/mol
Exact Mass1695.43
IUPAC Namebis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=O)(OCCC#N)OC[C@@H]2C[C@@H](O[P+](=O)O[C@@H]3C[C@@H](COP(=O)(OCCC#N)O[C@@H]4[C@H](F)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@H]3n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)c(=O)[nH]1
InChIInChI=1S/C68H71F2N22O23P3/c1-33(2)57(95)85-67-83-55-47(61(99)87-67)79-31-91(55)65-49(43(69)41(23-93)110-65)114-117(102,104-19-11-17-71)106-25-37-21-39(63(108-37)89-29-77-45-51(73-27-75-53(45)89)81-59(97)35-13-7-5-8-14-35)112-116(101)113-40-22-38(109-64(40)90-30-78-46-52(74-28-76-54(46)90)82-60(98)36-15-9-6-10-16-36)26-107-118(103,105-20-12-18-72)115-50-44(70)42(24-94)111-66(50)92-32-80-48-56(92)84-68(88-62(48)100)86-58(96)34(3)4/h5-10,13-16,27-34,37-44,49-50,63-66,93-94H,11-12,19-26H2,1-4H3,(H5-,73,74,75,76,81,82,83,84,85,86,87,88,95,96,97,98,99,100)/p+1/t37-,38-,39+,40+,41+,42+,43+,44+,49+,50+,63+,64+,65+,66+,117?,118?/m0/s1
InChIKeyCYKYIGMRHKLBLT-XNADTWNRSA-O
XLogP5.96
TPSA580.75 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001696.37
LogP ≤ 55.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium (CID 155034213) is bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=O)(OCCC#N)OC[C@@H]2C[C@@H](O[P+](=O)O[C@@H]3C[C@@H](COP(=O)(OCCC#N)O[C@@H]4[C@H](F)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@H]3n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)c(=O)[nH]1.
What is the InChIKey of bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
The InChIKey is CYKYIGMRHKLBLT-XNADTWNRSA-O. The full InChI is InChI=1S/C68H71F2N22O23P3/c1-33(2)57(95)85-67-83-55-47(61(99)87-67)79-31-91(55)65-49(43(69)41(23-93)110-65)114-117(102,104-19-11-17-71)106-25-37-21-39(63(108-37)89-29-77-45-51(73-27-75-53(45)89)81-59(97)35-13-7-5-8-14-35)112-116(101)113-40-22-38(109-64(40)90-30-78-46-52(74-28-76-54(46)90)82-60(98)36-15-9-6-10-16-36)26-107-118(103,105-20-12-18-72)115-50-44(70)42(24-94)111-66(50)92-32-80-48-56(92)84-68(88-62(48)100)86-58(96)34(3)4/h5-10,13-16,27-34,37-44,49-50,63-66,93-94H,11-12,19-26H2,1-4H3,(H5-,73,74,75,76,81,82,83,84,85,86,87,88,95,96,97,98,99,100)/p+1/t37-,38-,39+,40+,41+,42+,43+,44+,49+,50+,63+,64+,65+,66+,117?,118?/m0/s1.
What are the key properties of bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 1696.37 g/mol, XLogP of 5.96, 34 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 155034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).