cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H37F2N6O8P — CID 129152330

IUPACcyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)C(O)[C@@]1(C)F
InChIInChI=1S/C28H37F2N6O8P/c1-4-40-22-20-21(33-26(31)34-22)36(16-32-20)25-27(3,29)24(38)28(30,43-25)15-41-45(39,44-19-13-9-6-10-14-19)35-17(2)23(37)42-18-11-7-5-8-12-18/h6,9-10,13-14,16-18,24-25,38H,4-5,7-8,11-12,15H2,1-3H3,(H,35,39)(H2,31,33,34)/t17-,24?,25+,27+,28+,45+/m0/s1
InChIKeyAXPZRRYJJBWEBT-OTFHKPQGSA-N
MW654.61 g/mol
LogP4.15
Rot. Bonds12

About cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 129152330) has the molecular formula C28H37F2N6O8P and a molecular weight of 654.61 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID129152330
Molecular FormulaC28H37F2N6O8P
Molecular Weight654.61 g/mol
Exact Mass654.24
IUPAC Namecyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)C(O)[C@@]1(C)F
InChIInChI=1S/C28H37F2N6O8P/c1-4-40-22-20-21(33-26(31)34-22)36(16-32-20)25-27(3,29)24(38)28(30,43-25)15-41-45(39,44-19-13-9-6-10-14-19)35-17(2)23(37)42-18-11-7-5-8-12-18/h6,9-10,13-14,16-18,24-25,38H,4-5,7-8,11-12,15H2,1-3H3,(H,35,39)(H2,31,33,34)/t17-,24?,25+,27+,28+,45+/m0/s1
InChIKeyAXPZRRYJJBWEBT-OTFHKPQGSA-N
XLogP4.15
TPSA182.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251562
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate
CID 137454095
2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251595
cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251446
cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144828937
cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118596174
propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118680078
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate;9-[(2R,3R,4S,5R)-3,5-difluoro-5-(iodomethyl)-3,4-dimethyloxolan-2-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-ethoxy-9-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol
CID 161128505
pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251419
cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 144985532
2-methylpropyl 2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129152206
propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123464825

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 129152330) is cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)C(O)[C@@]1(C)F.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is AXPZRRYJJBWEBT-OTFHKPQGSA-N. The full InChI is InChI=1S/C28H37F2N6O8P/c1-4-40-22-20-21(33-26(31)34-22)36(16-32-20)25-27(3,29)24(38)28(30,43-25)15-41-45(39,44-19-13-9-6-10-14-19)35-17(2)23(37)42-18-11-7-5-8-12-18/h6,9-10,13-14,16-18,24-25,38H,4-5,7-8,11-12,15H2,1-3H3,(H,35,39)(H2,31,33,34)/t17-,24?,25+,27+,28+,45+/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 654.61 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129152330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).