N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide

C28H42ClN5O4 — CID 166026698

IUPACN-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCCCC)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C28H42ClN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(37)31-25-24-26(33-27(29)32-25)34(20-30-24)23-18-21(36)28(4-2,19-35)38-23/h2,20-21,23,35-36H,3,5-19H2,1H3,(H,31,32,33,37)/t21-,23+,28+/m0/s1
InChIKeyUQNILUQMENPVQK-TWLCBMPQSA-N
MW548.13 g/mol
LogP5.54
Rot. Bonds17

About N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide

N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide (PubChem CID 166026698) has the molecular formula C28H42ClN5O4 and a molecular weight of 548.13 g/mol. Its IUPAC name is N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide.

Molecular Properties

Compound NameN-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
PubChem CID166026698
Molecular FormulaC28H42ClN5O4
Molecular Weight548.13 g/mol
Exact Mass547.29
IUPAC NameN-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCCCC)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C28H42ClN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(37)31-25-24-26(33-27(29)32-25)34(20-30-24)23-18-21(36)28(4-2,19-35)38-23/h2,20-21,23,35-36H,3,5-19H2,1H3,(H,31,32,33,37)/t21-,23+,28+/m0/s1
InChIKeyUQNILUQMENPVQK-TWLCBMPQSA-N
XLogP5.54
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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-(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
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol;9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-amine;N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide;bis(N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide);tetradecanoyl chloride
CID 158728230
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
CID 87794572
[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166026820
propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
[(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
[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
CID 167675410
[(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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide?
The IUPAC name of N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide (CID 166026698) is N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide.
What is the SMILES notation for N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide?
The canonical SMILES for N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide is C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCCCC)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide?
The InChIKey is UQNILUQMENPVQK-TWLCBMPQSA-N. The full InChI is InChI=1S/C28H42ClN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(37)31-25-24-26(33-27(29)32-25)34(20-30-24)23-18-21(36)28(4-2,19-35)38-23/h2,20-21,23,35-36H,3,5-19H2,1H3,(H,31,32,33,37)/t21-,23+,28+/m0/s1.
What are the key properties of N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide?
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide has a molecular weight of 548.13 g/mol, XLogP of 5.54, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide is sourced from PubChem (CID 166026698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).