[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate

C47H40ClN10O11P — CID 124717290

IUPAC[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](CO[P@](=O)(Oc2ccc(Cl)cc2)O[C@@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)O1)c1ccccc1
InChIInChI=1S/C47H40ClN10O11P/c48-31-16-18-32(19-17-31)68-70(63,69-34-21-38(65-35(34)22-59)58-27-54-40-42(50-25-52-44(40)58)56-46(61)29-12-6-2-7-13-29)64-23-36-33(67-47(62)30-14-8-3-9-15-30)20-37(66-36)57-26-53-39-41(49-24-51-43(39)57)55-45(60)28-10-4-1-5-11-28/h1-19,24-27,33-38,59H,20-23H2,(H,49,51,55,60)(H,50,52,56,61)/t33-,34+,35+,36-,37-,38-,70+/m0/s1
InChIKeyWKLUCKMRFHGMEG-KWAOKCCZSA-N
MW987.32 g/mol
LogP7.21
Rot. Bonds16

About [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate

[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 124717290) has the molecular formula C47H40ClN10O11P and a molecular weight of 987.32 g/mol. Its IUPAC name is [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID124717290
Molecular FormulaC47H40ClN10O11P
Molecular Weight987.32 g/mol
Exact Mass986.23
IUPAC Name[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](CO[P@](=O)(Oc2ccc(Cl)cc2)O[C@@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)O1)c1ccccc1
InChIInChI=1S/C47H40ClN10O11P/c48-31-16-18-32(19-17-31)68-70(63,69-34-21-38(65-35(34)22-59)58-27-54-40-42(50-25-52-44(40)58)56-46(61)29-12-6-2-7-13-29)64-23-36-33(67-47(62)30-14-8-3-9-15-30)20-37(66-36)57-26-53-39-41(49-24-51-43(39)57)55-45(60)28-10-4-1-5-11-28/h1-19,24-27,33-38,59H,20-23H2,(H,49,51,55,60)(H,50,52,56,61)/t33-,34+,35+,36-,37-,38-,70+/m0/s1
InChIKeyWKLUCKMRFHGMEG-KWAOKCCZSA-N
XLogP7.21
TPSA255.15 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.32
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 102269046
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium
CID 102348816
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate (CID 124717290) is [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](CO[P@](=O)(Oc2ccc(Cl)cc2)O[C@@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)O1)c1ccccc1.
What is the InChIKey of [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The InChIKey is WKLUCKMRFHGMEG-KWAOKCCZSA-N. The full InChI is InChI=1S/C47H40ClN10O11P/c48-31-16-18-32(19-17-31)68-70(63,69-34-21-38(65-35(34)22-59)58-27-54-40-42(50-25-52-44(40)58)56-46(61)29-12-6-2-7-13-29)64-23-36-33(67-47(62)30-14-8-3-9-15-30)20-37(66-36)57-26-53-39-41(49-24-51-43(39)57)55-45(60)28-10-4-1-5-11-28/h1-19,24-27,33-38,59H,20-23H2,(H,49,51,55,60)(H,50,52,56,61)/t33-,34+,35+,36-,37-,38-,70+/m0/s1.
What are the key properties of [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 987.32 g/mol, XLogP of 7.21, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 124717290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).