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

C68H70F4N22O23P3+ — CID 137281625

IUPACbis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3[C@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)[C@@H](F)[C@H]2O[P+](=O)O[C@@H]2[C@H](F)[C@@H](COP(=O)(OCCC#N)O[C@H]3[C@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)c(=O)[nH]1
InChIInChI=1S/C68H69F4N22O23P3/c1-31(2)57(97)87-67-85-55-45(61(101)89-67)81-29-93(55)65-49(39(69)37(112-65)23-108-119(104,106-19-11-17-73)116-47-35(21-95)110-63(41(47)71)91-27-79-43-51(75-25-77-53(43)91)83-59(99)33-13-7-5-8-14-33)114-118(103)115-50-40(70)38(113-66(50)94-30-82-46-56(94)86-68(90-62(46)102)88-58(98)32(3)4)24-109-120(105,107-20-12-18-74)117-48-36(22-96)111-64(42(48)72)92-28-80-44-52(76-26-78-54(44)92)84-60(100)34-15-9-6-10-16-34/h5-10,13-16,25-32,35-42,47-50,63-66,95-96H,11-12,19-24H2,1-4H3,(H5-,75,76,77,78,83,84,85,86,87,88,89,90,97,98,99,100,101,102)/p+1/t35-,36-,37-,38-,39-,40-,41+,42+,47-,48-,49-,50-,63-,64-,65-,66-,119?,120?/m1/s1
InChIKeyQKTZYBYMDHSBRL-FTJXOMIKSA-O
MW1732.35 g/mol
LogP5.86
Rot. Bonds34

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

bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 137281625) has the molecular formula C68H70F4N22O23P3+ and a molecular weight of 1732.35 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
PubChem CID137281625
Molecular FormulaC68H70F4N22O23P3+
Molecular Weight1732.35 g/mol
Exact Mass1731.41
IUPAC Namebis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3[C@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)[C@@H](F)[C@H]2O[P+](=O)O[C@@H]2[C@H](F)[C@@H](COP(=O)(OCCC#N)O[C@H]3[C@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)c(=O)[nH]1
InChIInChI=1S/C68H69F4N22O23P3/c1-31(2)57(97)87-67-85-55-45(61(101)89-67)81-29-93(55)65-49(39(69)37(112-65)23-108-119(104,106-19-11-17-73)116-47-35(21-95)110-63(41(47)71)91-27-79-43-51(75-25-77-53(43)91)83-59(99)33-13-7-5-8-14-33)114-118(103)115-50-40(70)38(113-66(50)94-30-82-46-56(94)86-68(90-62(46)102)88-58(98)32(3)4)24-109-120(105,107-20-12-18-74)117-48-36(22-96)111-64(42(48)72)92-28-80-44-52(76-26-78-54(44)92)84-60(100)34-15-9-6-10-16-34/h5-10,13-16,25-32,35-42,47-50,63-66,95-96H,11-12,19-24H2,1-4H3,(H5-,75,76,77,78,83,84,85,86,87,88,89,90,97,98,99,100,101,102)/p+1/t35-,36-,37-,38-,39-,40-,41+,42+,47-,48-,49-,50-,63-,64-,65-,66-,119?,120?/m1/s1
InChIKeyQKTZYBYMDHSBRL-FTJXOMIKSA-O
XLogP5.86
TPSA580.75 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.35
LogP ≤ 55.86
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,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (CID 137281625) is bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3[C@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)[C@@H](F)[C@H]2O[P+](=O)O[C@@H]2[C@H](F)[C@@H](COP(=O)(OCCC#N)O[C@H]3[C@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)c(=O)[nH]1.
What is the InChIKey of bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The InChIKey is QKTZYBYMDHSBRL-FTJXOMIKSA-O. The full InChI is InChI=1S/C68H69F4N22O23P3/c1-31(2)57(97)87-67-85-55-45(61(101)89-67)81-29-93(55)65-49(39(69)37(112-65)23-108-119(104,106-19-11-17-73)116-47-35(21-95)110-63(41(47)71)91-27-79-43-51(75-25-77-53(43)91)83-59(99)33-13-7-5-8-14-33)114-118(103)115-50-40(70)38(113-66(50)94-30-82-46-56(94)86-68(90-62(46)102)88-58(98)32(3)4)24-109-120(105,107-20-12-18-74)117-48-36(22-96)111-64(42(48)72)92-28-80-44-52(76-26-78-54(44)92)84-60(100)34-15-9-6-10-16-34/h5-10,13-16,25-32,35-42,47-50,63-66,95-96H,11-12,19-24H2,1-4H3,(H5-,75,76,77,78,83,84,85,86,87,88,89,90,97,98,99,100,101,102)/p+1/t35-,36-,37-,38-,39-,40-,41+,42+,47-,48-,49-,50-,63-,64-,65-,66-,119?,120?/m1/s1.
What are the key properties of bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 1732.35 g/mol, XLogP of 5.86, 34 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 137281625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).