[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate

C29H42FN5O5 — CID 174095332

IUPAC[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCCCCC(=O)Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](OC(=O)C23CCC(CC2)CC3)[C@@](C)(CO)O1
InChIInChI=1S/C29H42FN5O5/c1-3-4-5-6-7-8-9-21(37)32-24-23-25(34-27(30)33-24)35(18-31-23)22-16-20(28(2,17-36)40-22)39-26(38)29-13-10-19(11-14-29)12-15-29/h18-20,22,36H,3-17H2,1-2H3,(H,32,33,34,37)/t19?,20-,22+,28+,29?/m0/s1
InChIKeyRJKWHOWUQLQQDH-ALOAHLJKSA-N
MW559.68 g/mol
LogP5.21
Rot. Bonds12

About [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate

[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 174095332) has the molecular formula C29H42FN5O5 and a molecular weight of 559.68 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate
PubChem CID174095332
Molecular FormulaC29H42FN5O5
Molecular Weight559.68 g/mol
Exact Mass559.32
IUPAC Name[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCCCCC(=O)Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](OC(=O)C23CCC(CC2)CC3)[C@@](C)(CO)O1
InChIInChI=1S/C29H42FN5O5/c1-3-4-5-6-7-8-9-21(37)32-24-23-25(34-27(30)33-24)35(18-31-23)22-16-20(28(2,17-36)40-22)39-26(38)29-13-10-19(11-14-29)12-15-29/h18-20,22,36H,3-17H2,1-2H3,(H,32,33,34,37)/t19?,20-,22+,28+,29?/m0/s1
InChIKeyRJKWHOWUQLQQDH-ALOAHLJKSA-N
XLogP5.21
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

[(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
[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate
CID 174095414
[(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
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(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)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
CID 168782792
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate
CID 156644132
[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-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [(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) is [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate is CCCCCCCCC(=O)Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](OC(=O)C23CCC(CC2)CC3)[C@@](C)(CO)O1.
What is the InChIKey of [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is RJKWHOWUQLQQDH-ALOAHLJKSA-N. The full InChI is InChI=1S/C29H42FN5O5/c1-3-4-5-6-7-8-9-21(37)32-24-23-25(34-27(30)33-24)35(18-31-23)22-16-20(28(2,17-36)40-22)39-26(38)29-13-10-19(11-14-29)12-15-29/h18-20,22,36H,3-17H2,1-2H3,(H,32,33,34,37)/t19?,20-,22+,28+,29?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate?
[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 559.68 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 174095332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).