[(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate

C34H46FN6O9P — CID 166754358

IUPAC[(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](OC(=O)C(C)C)[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O1
InChIInChI=1S/C34H46FN6O9P/c1-20(2)30(42)37-28-27-29(39-33(35)38-28)41(19-36-27)26-17-25(48-31(43)21(3)4)34(6,49-26)18-46-51(45,50-24-15-11-8-12-16-24)40-22(5)32(44)47-23-13-9-7-10-14-23/h8,11-12,15-16,19-23,25-26H,7,9-10,13-14,17-18H2,1-6H3,(H,40,45)(H,37,38,39,42)/t22-,25-,26+,34+,51?/m0/s1
InChIKeyXVRZYZCTROPKMV-AQLNKWOQSA-N
MW732.75 g/mol
LogP5.86
Rot. Bonds14

About [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 166754358) has the molecular formula C34H46FN6O9P and a molecular weight of 732.75 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID166754358
Molecular FormulaC34H46FN6O9P
Molecular Weight732.75 g/mol
Exact Mass732.30
IUPAC Name[(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](OC(=O)C(C)C)[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O1
InChIInChI=1S/C34H46FN6O9P/c1-20(2)30(42)37-28-27-29(39-33(35)38-28)41(19-36-27)26-17-25(48-31(43)21(3)4)34(6,49-26)18-46-51(45,50-24-15-11-8-12-16-24)40-22(5)32(44)47-23-13-9-7-10-14-23/h8,11-12,15-16,19-23,25-26H,7,9-10,13-14,17-18H2,1-6H3,(H,40,45)(H,37,38,39,42)/t22-,25-,26+,34+,51?/m0/s1
InChIKeyXVRZYZCTROPKMV-AQLNKWOQSA-N
XLogP5.86
TPSA182.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 167679073
cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 166026851
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
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate
CID 175774634
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
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-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167685573
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate
CID 174203375
2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170943192
2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170943195
decyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741442

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate (CID 166754358) is [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](OC(=O)C(C)C)[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O1.
What is the InChIKey of [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is XVRZYZCTROPKMV-AQLNKWOQSA-N. The full InChI is InChI=1S/C34H46FN6O9P/c1-20(2)30(42)37-28-27-29(39-33(35)38-28)41(19-36-27)26-17-25(48-31(43)21(3)4)34(6,49-26)18-46-51(45,50-24-15-11-8-12-16-24)40-22(5)32(44)47-23-13-9-7-10-14-23/h8,11-12,15-16,19-23,25-26H,7,9-10,13-14,17-18H2,1-6H3,(H,40,45)(H,37,38,39,42)/t22-,25-,26+,34+,51?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate?
[(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 732.75 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-fluoro-6-(2-methylpropanoylamino)purin-9-yl]-2-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166754358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).