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

C44H53F2N6O7P — CID 90251519

IUPACcyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C44H53F2N6O7P/c1-7-56-38-36-37(48-41(49-38)50-44(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-23-25-34(55-5)26-24-33)52(28-47-36)40-42(4,45)30(3)43(46,59-40)27-57-60(6,54)51-29(2)39(53)58-35-21-15-10-16-22-35/h8-9,11-14,17-20,23-26,28-30,35,40H,7,10,15-16,21-22,27H2,1-6H3,(H,51,54)(H,48,49,50)/t29-,30-,40+,42+,43+,60?/m0/s1
InChIKeyYNJHYVAFYINGSU-UTAOAFHUSA-N
MW846.91 g/mol
LogP8.89
Rot. Bonds16

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

cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 90251519) has the molecular formula C44H53F2N6O7P and a molecular weight of 846.91 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
PubChem CID90251519
Molecular FormulaC44H53F2N6O7P
Molecular Weight846.91 g/mol
Exact Mass846.37
IUPAC Namecyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C44H53F2N6O7P/c1-7-56-38-36-37(48-41(49-38)50-44(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-23-25-34(55-5)26-24-33)52(28-47-36)40-42(4,45)30(3)43(46,59-40)27-57-60(6,54)51-29(2)39(53)58-35-21-15-10-16-22-35/h8-9,11-14,17-20,23-26,28-30,35,40H,7,10,15-16,21-22,27H2,1-6H3,(H,51,54)(H,48,49,50)/t29-,30-,40+,42+,43+,60?/m0/s1
InChIKeyYNJHYVAFYINGSU-UTAOAFHUSA-N
XLogP8.89
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.91
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 90251519) is cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@@H](C)[C@@]1(C)F.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The InChIKey is YNJHYVAFYINGSU-UTAOAFHUSA-N. The full InChI is InChI=1S/C44H53F2N6O7P/c1-7-56-38-36-37(48-41(49-38)50-44(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-23-25-34(55-5)26-24-33)52(28-47-36)40-42(4,45)30(3)43(46,59-40)27-57-60(6,54)51-29(2)39(53)58-35-21-15-10-16-22-35/h8-9,11-14,17-20,23-26,28-30,35,40H,7,10,15-16,21-22,27H2,1-6H3,(H,51,54)(H,48,49,50)/t29-,30-,40+,42+,43+,60?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 846.91 g/mol, XLogP of 8.89, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 90251519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).