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

C43H51F2N6O8P — CID 90251496

IUPACcyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-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](O)[C@@]1(C)F
InChIInChI=1S/C43H51F2N6O8P/c1-6-56-36-34-35(47-40(48-36)49-43(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-22-24-32(55-4)25-23-31)51(27-46-34)39-41(3,44)38(53)42(45,59-39)26-57-60(5,54)50-28(2)37(52)58-33-20-14-9-15-21-33/h7-8,10-13,16-19,22-25,27-28,33,38-39,53H,6,9,14-15,20-21,26H2,1-5H3,(H,50,54)(H,47,48,49)/t28-,38-,39+,41+,42+,60?/m0/s1
InChIKeyFQEIVJMIGHLLDV-IBHVHTGESA-N
MW848.89 g/mol
LogP7.61
Rot. Bonds16

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

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 90251496) has the molecular formula C43H51F2N6O8P and a molecular weight of 848.89 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-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]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
PubChem CID90251496
Molecular FormulaC43H51F2N6O8P
Molecular Weight848.89 g/mol
Exact Mass848.35
IUPAC Namecyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-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](O)[C@@]1(C)F
InChIInChI=1S/C43H51F2N6O8P/c1-6-56-36-34-35(47-40(48-36)49-43(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-22-24-32(55-4)25-23-31)51(27-46-34)39-41(3,44)38(53)42(45,59-39)26-57-60(5,54)50-28(2)37(52)58-33-20-14-9-15-21-33/h7-8,10-13,16-19,22-25,27-28,33,38-39,53H,6,9,14-15,20-21,26H2,1-5H3,(H,50,54)(H,47,48,49)/t28-,38-,39+,41+,42+,60?/m0/s1
InChIKeyFQEIVJMIGHLLDV-IBHVHTGESA-N
XLogP7.61
TPSA168.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.89
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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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]-2,4-difluoro-3-hydroxy-4-methyloxolan-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]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 90251496) is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-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]-2,4-difluoro-3-hydroxy-4-methyloxolan-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]-2,4-difluoro-3-hydroxy-4-methyloxolan-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](O)[C@@]1(C)F.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The InChIKey is FQEIVJMIGHLLDV-IBHVHTGESA-N. The full InChI is InChI=1S/C43H51F2N6O8P/c1-6-56-36-34-35(47-40(48-36)49-43(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-22-24-32(55-4)25-23-31)51(27-46-34)39-41(3,44)38(53)42(45,59-39)26-57-60(5,54)50-28(2)37(52)58-33-20-14-9-15-21-33/h7-8,10-13,16-19,22-25,27-28,33,38-39,53H,6,9,14-15,20-21,26H2,1-5H3,(H,50,54)(H,47,48,49)/t28-,38-,39+,41+,42+,60?/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]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 848.89 g/mol, XLogP of 7.61, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 90251496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).