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

C21H28FN5O4 — CID 139468155

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C21H28FN5O4/c1-3-5-6-7-8-9-10-16(29)30-12-21(4-2)14(28)11-15(31-21)27-13-24-17-18(23)25-20(22)26-19(17)27/h2,13-15,28H,3,5-12H2,1H3,(H2,23,25,26)/t14-,15+,21+/m0/s1
InChIKeyTYUIGLJTLCIKMU-PDSXEYIOSA-N
MW433.48 g/mol
LogP2.49
Rot. Bonds10

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate (PubChem CID 139468155) has the molecular formula C21H28FN5O4 and a molecular weight of 433.48 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate
PubChem CID139468155
Molecular FormulaC21H28FN5O4
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C21H28FN5O4/c1-3-5-6-7-8-9-10-16(29)30-12-21(4-2)14(28)11-15(31-21)27-13-24-17-18(23)25-20(22)26-19(17)27/h2,13-15,28H,3,5-12H2,1H3,(H2,23,25,26)/t14-,15+,21+/m0/s1
InChIKeyTYUIGLJTLCIKMU-PDSXEYIOSA-N
XLogP2.49
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate (CID 139468155) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate is C#C[C@]1(COC(=O)CCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate?
The InChIKey is TYUIGLJTLCIKMU-PDSXEYIOSA-N. The full InChI is InChI=1S/C21H28FN5O4/c1-3-5-6-7-8-9-10-16(29)30-12-21(4-2)14(28)11-15(31-21)27-13-24-17-18(23)25-20(22)26-19(17)27/h2,13-15,28H,3,5-12H2,1H3,(H2,23,25,26)/t14-,15+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl nonanoate has a molecular weight of 433.48 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxyoxolan-2-yl]methyl nonanoate is sourced from PubChem (CID 139468155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).