cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C44H50FN6O9P — CID 90251525

IUPACcyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESC#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CO[P@](C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@H]1O
InChIInChI=1S/C44H50FN6O9P/c1-6-42(54)39(53)43(45,27-58-61(5,55)50-29(3)38(52)59-34-21-15-10-16-22-34)60-40(42)51-28-46-35-36(51)47-41(48-37(35)57-7-2)49-44(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-23-25-33(56-4)26-24-32/h1,8-9,11-14,17-20,23-26,28-29,34,39-40,53-54H,7,10,15-16,21-22,27H2,2-5H3,(H,50,55)(H,47,48,49)/t29-,39-,40+,42+,43+,61-/m0/s1
InChIKeyYXFHDFSDKLHCGV-LKYPYHBSSA-N
MW856.89 g/mol
LogP6.25
Rot. Bonds16

About cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 90251525) has the molecular formula C44H50FN6O9P and a molecular weight of 856.89 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
PubChem CID90251525
Molecular FormulaC44H50FN6O9P
Molecular Weight856.89 g/mol
Exact Mass856.34
IUPAC Namecyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESC#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CO[P@](C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@H]1O
InChIInChI=1S/C44H50FN6O9P/c1-6-42(54)39(53)43(45,27-58-61(5,55)50-29(3)38(52)59-34-21-15-10-16-22-34)60-40(42)51-28-46-35-36(51)47-41(48-37(35)57-7-2)49-44(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-23-25-33(56-4)26-24-32/h1,8-9,11-14,17-20,23-26,28-29,34,39-40,53-54H,7,10,15-16,21-22,27H2,2-5H3,(H,50,55)(H,47,48,49)/t29-,39-,40+,42+,43+,61-/m0/s1
InChIKeyYXFHDFSDKLHCGV-LKYPYHBSSA-N
XLogP6.25
TPSA188.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.89
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 90251525) is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is C#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CO[P@](C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@H]1O.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The InChIKey is YXFHDFSDKLHCGV-LKYPYHBSSA-N. The full InChI is InChI=1S/C44H50FN6O9P/c1-6-42(54)39(53)43(45,27-58-61(5,55)50-29(3)38(52)59-34-21-15-10-16-22-34)60-40(42)51-28-46-35-36(51)47-41(48-37(35)57-7-2)49-44(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-23-25-33(56-4)26-24-32/h1,8-9,11-14,17-20,23-26,28-29,34,39-40,53-54H,7,10,15-16,21-22,27H2,2-5H3,(H,50,55)(H,47,48,49)/t29-,39-,40+,42+,43+,61-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 856.89 g/mol, XLogP of 6.25, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 90251525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).