[[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid

C28H32F3N6O13P3S — CID 58714087

IUPAC[[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid
SMILESCCCSc1nc(N)c2ncn([C@H]3CC(OC(=O)Nc4cccc(C(F)(F)F)c4)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c4ccc(OC)cc4)O3)c2n1
InChIInChI=1S/C28H32F3N6O13P3S/c1-3-11-54-26-35-24(32)23-25(36-26)37(15-33-23)22-13-20(48-27(38)34-17-6-4-5-16(12-17)28(29,30)31)21(47-22)14-46-52(41,42)50-53(43,44)49-51(39,40)19-9-7-18(45-2)8-10-19/h4-10,12,15,20-22H,3,11,13-14H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)(H,43,44)(H2,32,35,36)/t20?,21-,22-/m1/s1
InChIKeyUFTUYODEPMZSDV-HRUVVLKGSA-N
MW842.58 g/mol
LogP5.60
Rot. Bonds15

About [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid

[[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid (PubChem CID 58714087) has the molecular formula C28H32F3N6O13P3S and a molecular weight of 842.58 g/mol. Its IUPAC name is [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid.

Molecular Properties

Compound Name[[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid
PubChem CID58714087
Molecular FormulaC28H32F3N6O13P3S
Molecular Weight842.58 g/mol
Exact Mass842.09
IUPAC Name[[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid
SMILESCCCSc1nc(N)c2ncn([C@H]3CC(OC(=O)Nc4cccc(C(F)(F)F)c4)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c4ccc(OC)cc4)O3)c2n1
InChIInChI=1S/C28H32F3N6O13P3S/c1-3-11-54-26-35-24(32)23-25(36-26)37(15-33-23)22-13-20(48-27(38)34-17-6-4-5-16(12-17)28(29,30)31)21(47-22)14-46-52(41,42)50-53(43,44)49-51(39,40)19-9-7-18(45-2)8-10-19/h4-10,12,15,20-22H,3,11,13-14H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)(H,43,44)(H2,32,35,36)/t20?,21-,22-/m1/s1
InChIKeyUFTUYODEPMZSDV-HRUVVLKGSA-N
XLogP5.60
TPSA266.00 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.58
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid with MolForge

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Related Compounds

[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate
CID 58989423
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174195534
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate
CID 84819285
[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
CID 172873703
[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174116450
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 170937002
[[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160965138
[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875581
[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10626291
4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid
CID 21059431
[(2R,3S,5R)-5-(6-amino-2-azidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 101151192

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid?
The IUPAC name of [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid (CID 58714087) is [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid.
What is the SMILES notation for [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid?
The canonical SMILES for [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid is CCCSc1nc(N)c2ncn([C@H]3CC(OC(=O)Nc4cccc(C(F)(F)F)c4)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c4ccc(OC)cc4)O3)c2n1.
What is the InChIKey of [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid?
The InChIKey is UFTUYODEPMZSDV-HRUVVLKGSA-N. The full InChI is InChI=1S/C28H32F3N6O13P3S/c1-3-11-54-26-35-24(32)23-25(36-26)37(15-33-23)22-13-20(48-27(38)34-17-6-4-5-16(12-17)28(29,30)31)21(47-22)14-46-52(41,42)50-53(43,44)49-51(39,40)19-9-7-18(45-2)8-10-19/h4-10,12,15,20-22H,3,11,13-14H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)(H,43,44)(H2,32,35,36)/t20?,21-,22-/m1/s1.
What are the key properties of [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid?
[[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid has a molecular weight of 842.58 g/mol, XLogP of 5.60, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-methoxyphenyl)phosphinic acid is sourced from PubChem (CID 58714087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).