5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate

C31H46FN5O6 — CID 155685175

IUPAC5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
SMILESC#C[C@]1(COC(=O)CCCC(=O)OCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C31H46FN5O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-41-25(39)17-16-18-26(40)42-21-31(4-2)23(38)20-24(43-31)37-22-34-27-28(33)35-30(32)36-29(27)37/h2,22-24,38H,3,5-21H2,1H3,(H2,33,35,36)/t23-,24+,31+/m0/s1
InChIKeyXXOTXAUGQPVREM-BKZGZDJESA-N
MW603.74 g/mol
LogP5.16
Rot. Bonds20

About 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate

5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate (PubChem CID 155685175) has the molecular formula C31H46FN5O6 and a molecular weight of 603.74 g/mol. Its IUPAC name is 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
PubChem CID155685175
Molecular FormulaC31H46FN5O6
Molecular Weight603.74 g/mol
Exact Mass603.34
IUPAC Name5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
SMILESC#C[C@]1(COC(=O)CCCC(=O)OCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C31H46FN5O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-41-25(39)17-16-18-26(40)42-21-31(4-2)23(38)20-24(43-31)37-22-34-27-28(33)35-30(32)36-29(27)37/h2,22-24,38H,3,5-21H2,1H3,(H2,33,35,36)/t23-,24+,31+/m0/s1
InChIKeyXXOTXAUGQPVREM-BKZGZDJESA-N
XLogP5.16
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
[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)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(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)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
heptadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741527
decyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741442
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748

Frequently Asked Questions

What is the IUPAC name of 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate?
The IUPAC name of 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) is 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate is C#C[C@]1(COC(=O)CCCC(=O)OCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate?
The InChIKey is XXOTXAUGQPVREM-BKZGZDJESA-N. The full InChI is InChI=1S/C31H46FN5O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-41-25(39)17-16-18-26(40)42-21-31(4-2)23(38)20-24(43-31)37-22-34-27-28(33)35-30(32)36-29(27)37/h2,22-24,38H,3,5-21H2,1H3,(H2,33,35,36)/t23-,24+,31+/m0/s1.
What are the key properties of 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate?
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate has a molecular weight of 603.74 g/mol, XLogP of 5.16, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate is sourced from PubChem (CID 155685175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).