[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate

C63H96FN6O8P — CID 171611753

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate
SMILESC#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H96FN6O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-40-46-57(71)76-55-49-56(70-51-66-58-59(65)67-62(64)68-60(58)70)77-63(55,6-3)50-75-79(73,78-53-44-38-35-39-45-53)69-54(48-52-42-36-34-37-43-52)61(72)74-47-41-33-31-29-27-25-20-18-16-14-12-10-8-5-2/h3,34-39,42-45,51,54-56H,4-5,7-33,40-41,46-50H2,1-2H3,(H,69,73)(H2,65,67,68)/t54-,55-,56+,63+,79?/m0/s1
InChIKeyWXKSYNOMOLGIMH-JVRVBHKFSA-N
MW1115.47 g/mol
LogP16.22
Rot. Bonds45

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate (PubChem CID 171611753) has the molecular formula C63H96FN6O8P and a molecular weight of 1115.47 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate
PubChem CID171611753
Molecular FormulaC63H96FN6O8P
Molecular Weight1115.47 g/mol
Exact Mass1114.70
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate
SMILESC#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H96FN6O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-40-46-57(71)76-55-49-56(70-51-66-58-59(65)67-62(64)68-60(58)70)77-63(55,6-3)50-75-79(73,78-53-44-38-35-39-45-53)69-54(48-52-42-36-34-37-43-52)61(72)74-47-41-33-31-29-27-25-20-18-16-14-12-10-8-5-2/h3,34-39,42-45,51,54-56H,4-5,7-33,40-41,46-50H2,1-2H3,(H,69,73)(H2,65,67,68)/t54-,55-,56+,63+,79?/m0/s1
InChIKeyWXKSYNOMOLGIMH-JVRVBHKFSA-N
XLogP16.22
TPSA179.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.47
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate
CID 164909964
[5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate
CID 174209454
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate
CID 174200179
pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 168741428
henicosyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 168741677
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate
CID 164909938
[(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
heptadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741527
docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 168741447

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate (CID 171611753) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate is C#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate?
The InChIKey is WXKSYNOMOLGIMH-JVRVBHKFSA-N. The full InChI is InChI=1S/C63H96FN6O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-40-46-57(71)76-55-49-56(70-51-66-58-59(65)67-62(64)68-60(58)70)77-63(55,6-3)50-75-79(73,78-53-44-38-35-39-45-53)69-54(48-52-42-36-34-37-43-52)61(72)74-47-41-33-31-29-27-25-20-18-16-14-12-10-8-5-2/h3,34-39,42-45,51,54-56H,4-5,7-33,40-41,46-50H2,1-2H3,(H,69,73)(H2,65,67,68)/t54-,55-,56+,63+,79?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate has a molecular weight of 1115.47 g/mol, XLogP of 16.22, 45 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-hexadecoxy-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] icosanoate is sourced from PubChem (CID 171611753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).