[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate

C44H72FN5O5 — CID 155685198

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H72FN5O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(51)53-34-44(6-3)36(33-37(55-44)50-35-47-40-41(46)48-43(45)49-42(40)50)54-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,35-37H,4-5,7-34H2,1-2H3,(H2,46,48,49)/t36-,37+,44+/m0/s1
InChIKeyTWCFPECICOTWRL-UWDIBOHVSA-N
MW770.09 g/mol
LogP11.26
Rot. Bonds32

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate (PubChem CID 155685198) has the molecular formula C44H72FN5O5 and a molecular weight of 770.09 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
PubChem CID155685198
Molecular FormulaC44H72FN5O5
Molecular Weight770.09 g/mol
Exact Mass769.55
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H72FN5O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(51)53-34-44(6-3)36(33-37(55-44)50-35-47-40-41(46)48-43(45)49-42(40)50)54-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,35-37H,4-5,7-34H2,1-2H3,(H2,46,48,49)/t36-,37+,44+/m0/s1
InChIKeyTWCFPECICOTWRL-UWDIBOHVSA-N
XLogP11.26
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.09
LogP ≤ 511.26
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'}

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Related Compounds

[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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 156861149
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate
CID 155779400
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate
CID 174203375
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 153340385

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate (CID 155685198) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate is C#C[C@]1(COC(=O)CCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate?
The InChIKey is TWCFPECICOTWRL-UWDIBOHVSA-N. The full InChI is InChI=1S/C44H72FN5O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(51)53-34-44(6-3)36(33-37(55-44)50-35-47-40-41(46)48-43(45)49-42(40)50)54-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,35-37H,4-5,7-34H2,1-2H3,(H2,46,48,49)/t36-,37+,44+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate has a molecular weight of 770.09 g/mol, XLogP of 11.26, 32 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 155685198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).