[(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

C40H48F3N6O8P — CID 164909938

IUPAC[(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
SMILESC#C[C@]1(CO[P@@](=O)(N[C@@H](Cc2cc(F)cc(F)c2)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCC
InChIInChI=1S/C40H48F3N6O8P/c1-5-7-8-9-10-11-15-18-34(50)55-32-23-33(49-25-45-35-36(44)46-39(43)47-37(35)49)56-40(32,6-2)24-53-58(52,57-30-16-13-12-14-17-30)48-31(38(51)54-26(3)4)21-27-19-28(41)22-29(42)20-27/h2,12-14,16-17,19-20,22,25-26,31-33H,5,7-11,15,18,21,23-24H2,1,3-4H3,(H,48,52)(H2,44,46,47)/t31-,32-,33+,40+,58-/m0/s1
InChIKeyJEAFYDVUOVQJLO-QNZAUPHHSA-N
MW828.83 g/mol
LogP7.53
Rot. Bonds21

About [(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

[(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 (PubChem CID 164909938) has the molecular formula C40H48F3N6O8P and a molecular weight of 828.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164909938
Molecular FormulaC40H48F3N6O8P
Molecular Weight828.83 g/mol
Exact Mass828.32
IUPAC Name[(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
SMILESC#C[C@]1(CO[P@@](=O)(N[C@@H](Cc2cc(F)cc(F)c2)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCC
InChIInChI=1S/C40H48F3N6O8P/c1-5-7-8-9-10-11-15-18-34(50)55-32-23-33(49-25-45-35-36(44)46-39(43)47-37(35)49)56-40(32,6-2)24-53-58(52,57-30-16-13-12-14-17-30)48-31(38(51)54-26(3)4)21-27-19-28(41)22-29(42)20-27/h2,12-14,16-17,19-20,22,25-26,31-33H,5,7-11,15,18,21,23-24H2,1,3-4H3,(H,48,52)(H2,44,46,47)/t31-,32-,33+,40+,58-/m0/s1
InChIKeyJEAFYDVUOVQJLO-QNZAUPHHSA-N
XLogP7.53
TPSA179.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.83
LogP ≤ 57.53
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate
CID 174203375
2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate
CID 168741608
[(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
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
heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 174205224
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(CO[P@@](=O)(N[C@@H](Cc2cc(F)cc(F)c2)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is JEAFYDVUOVQJLO-QNZAUPHHSA-N. The full InChI is InChI=1S/C40H48F3N6O8P/c1-5-7-8-9-10-11-15-18-34(50)55-32-23-33(49-25-45-35-36(44)46-39(43)47-37(35)49)56-40(32,6-2)24-53-58(52,57-30-16-13-12-14-17-30)48-31(38(51)54-26(3)4)21-27-19-28(41)22-29(42)20-27/h2,12-14,16-17,19-20,22,25-26,31-33H,5,7-11,15,18,21,23-24H2,1,3-4H3,(H,48,52)(H2,44,46,47)/t31-,32-,33+,40+,58-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 828.83 g/mol, XLogP of 7.53, 21 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-[[[[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate is sourced from PubChem (CID 164909938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).