[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate

C41H47F3N6O10S — CID 156903609

IUPAC[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)C[C@H](OC(=O)C(C)(C)C)[C@]1(COC(=O)C(C)(C)C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H47F3N6O10S/c1-24(2)32(51)47-36-46-31-30(33(48-36)60-37(54)50(26-16-12-10-13-17-26)27-18-14-11-15-19-27)45-23-49(31)28-20-29(59-35(53)39(7,8)9)40(25(28)3,21-57-34(52)38(4,5)6)22-58-61(55,56)41(42,43)44/h10-19,23-24,28-29H,3,20-22H2,1-2,4-9H3,(H,46,47,48,51)/t28-,29-,40+/m0/s1
InChIKeyRFJUZOQLMMSJCM-MHXDHHGLSA-N
MW872.92 g/mol
LogP7.66
Rot. Bonds12

About [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate

[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate (PubChem CID 156903609) has the molecular formula C41H47F3N6O10S and a molecular weight of 872.92 g/mol. Its IUPAC name is [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
PubChem CID156903609
Molecular FormulaC41H47F3N6O10S
Molecular Weight872.92 g/mol
Exact Mass872.30
IUPAC Name[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)C[C@H](OC(=O)C(C)(C)C)[C@]1(COC(=O)C(C)(C)C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H47F3N6O10S/c1-24(2)32(51)47-36-46-31-30(33(48-36)60-37(54)50(26-16-12-10-13-17-26)27-18-14-11-15-19-27)45-23-49(31)28-20-29(59-35(53)39(7,8)9)40(25(28)3,21-57-34(52)38(4,5)6)22-58-61(55,56)41(42,43)44/h10-19,23-24,28-29H,3,20-22H2,1-2,4-9H3,(H,46,47,48,51)/t28-,29-,40+/m0/s1
InChIKeyRFJUZOQLMMSJCM-MHXDHHGLSA-N
XLogP7.66
TPSA198.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.92
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 166929911
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
CID 11802340
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen
CID 165091657
[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate
CID 53342274
[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265
[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate (CID 156903609) is [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate is C=C1[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)C[C@H](OC(=O)C(C)(C)C)[C@]1(COC(=O)C(C)(C)C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
The InChIKey is RFJUZOQLMMSJCM-MHXDHHGLSA-N. The full InChI is InChI=1S/C41H47F3N6O10S/c1-24(2)32(51)47-36-46-31-30(33(48-36)60-37(54)50(26-16-12-10-13-17-26)27-18-14-11-15-19-27)45-23-49(31)28-20-29(59-35(53)39(7,8)9)40(25(28)3,21-57-34(52)38(4,5)6)22-58-61(55,56)41(42,43)44/h10-19,23-24,28-29H,3,20-22H2,1-2,4-9H3,(H,46,47,48,51)/t28-,29-,40+/m0/s1.
What are the key properties of [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate has a molecular weight of 872.92 g/mol, XLogP of 7.66, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 156903609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).