[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate

C24H38FN5O3 — CID 166754337

IUPAC[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1CCC(n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C24H38FN5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)32-16-18-14-15-19(33-18)30-17-27-21-22(26)28-24(25)29-23(21)30/h17-19H,2-16H2,1H3,(H2,26,28,29)
InChIKeyNDIKBTDIEAUDBD-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.47
Rot. Bonds15

About [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate

[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate (PubChem CID 166754337) has the molecular formula C24H38FN5O3 and a molecular weight of 463.60 g/mol. Its IUPAC name is [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
PubChem CID166754337
Molecular FormulaC24H38FN5O3
Molecular Weight463.60 g/mol
Exact Mass463.30
IUPAC Name[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1CCC(n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C24H38FN5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)32-16-18-14-15-19(33-18)30-17-27-21-22(26)28-24(25)29-23(21)30/h17-19H,2-16H2,1H3,(H2,26,28,29)
InChIKeyNDIKBTDIEAUDBD-UHFFFAOYSA-N
XLogP5.47
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
CID 156861166
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
CID 71465294
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 145281051
[(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-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[(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)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate?
The IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate (CID 166754337) is [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate?
The canonical SMILES for [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1CCC(n2cnc3c(N)nc(F)nc32)O1.
What is the InChIKey of [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate?
The InChIKey is NDIKBTDIEAUDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38FN5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)32-16-18-14-15-19(33-18)30-17-27-21-22(26)28-24(25)29-23(21)30/h17-19H,2-16H2,1H3,(H2,26,28,29).
What are the key properties of [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate?
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate has a molecular weight of 463.60 g/mol, XLogP of 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 166754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).