[(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate

C38H50ClN5O6 — CID 156861084

IUPAC[(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
SMILESC#C[C@]1(COC(=O)C23CCC(CC2)CC3)O[C@@H](n2cnc3c(NC(=O)CCCCCCC)nc(Cl)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C38H50ClN5O6/c1-3-5-6-7-8-9-28(45)41-31-30-32(43-35(39)42-31)44(24-40-30)29-22-27(49-34(47)37-19-13-26(14-20-37)15-21-37)38(4-2,50-29)23-48-33(46)36-16-10-25(11-17-36)12-18-36/h2,24-27,29H,3,5-23H2,1H3,(H,41,42,43,45)/t25?,26?,27-,29+,36?,37?,38+/m0/s1
InChIKeyMMEOWMNRDINGLE-ZUULNAHYSA-N
MW708.30 g/mol
LogP7.47
Rot. Bonds13

About [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate

[(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 156861084) has the molecular formula C38H50ClN5O6 and a molecular weight of 708.30 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
PubChem CID156861084
Molecular FormulaC38H50ClN5O6
Molecular Weight708.30 g/mol
Exact Mass707.34
IUPAC Name[(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
SMILESC#C[C@]1(COC(=O)C23CCC(CC2)CC3)O[C@@H](n2cnc3c(NC(=O)CCCCCCC)nc(Cl)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C38H50ClN5O6/c1-3-5-6-7-8-9-28(45)41-31-30-32(43-35(39)42-31)44(24-40-30)29-22-27(49-34(47)37-19-13-26(14-20-37)15-21-37)38(4-2,50-29)23-48-33(46)36-16-10-25(11-17-36)12-18-36/h2,24-27,29H,3,5-23H2,1H3,(H,41,42,43,45)/t25?,26?,27-,29+,36?,37?,38+/m0/s1
InChIKeyMMEOWMNRDINGLE-ZUULNAHYSA-N
XLogP7.47
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate
CID 174095332
[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166026820
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 155685028
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
CID 170069700
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
CID 168782792
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate (CID 156861084) is [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate is C#C[C@]1(COC(=O)C23CCC(CC2)CC3)O[C@@H](n2cnc3c(NC(=O)CCCCCCC)nc(Cl)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2.
What is the InChIKey of [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is MMEOWMNRDINGLE-ZUULNAHYSA-N. The full InChI is InChI=1S/C38H50ClN5O6/c1-3-5-6-7-8-9-28(45)41-31-30-32(43-35(39)42-31)44(24-40-30)29-22-27(49-34(47)37-19-13-26(14-20-37)15-21-37)38(4-2,50-29)23-48-33(46)36-16-10-25(11-17-36)12-18-36/h2,24-27,29H,3,5-23H2,1H3,(H,41,42,43,45)/t25?,26?,27-,29+,36?,37?,38+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
[(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 708.30 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(bicyclo[2.2.2]octane-1-carbonyloxy)-5-[2-chloro-6-(octanoylamino)purin-9-yl]-2-ethynyloxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 156861084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).