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

C23H28FN5O4 — CID 139466873

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate
SMILESC#C[C@]1(COC(=O)CCCCCCCC#CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C23H28FN5O4/c1-3-5-6-7-8-9-10-11-12-18(31)32-14-23(4-2)16(30)13-17(33-23)29-15-26-19-20(25)27-22(24)28-21(19)29/h2,15-17,30H,6-14H2,1H3,(H2,25,27,28)/t16-,17+,23+/m0/s1
InChIKeyVTHHISAJDLCBQU-YGKZAACZSA-N
MW457.51 g/mol
LogP2.50
Rot. Bonds10

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate (PubChem CID 139466873) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate
PubChem CID139466873
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate
SMILESC#C[C@]1(COC(=O)CCCCCCCC#CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C23H28FN5O4/c1-3-5-6-7-8-9-10-11-12-18(31)32-14-23(4-2)16(30)13-17(33-23)29-15-26-19-20(25)27-22(24)28-21(19)29/h2,15-17,30H,6-14H2,1H3,(H2,25,27,28)/t16-,17+,23+/m0/s1
InChIKeyVTHHISAJDLCBQU-YGKZAACZSA-N
XLogP2.50
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.50
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 undec-9-ynoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate (CID 139466873) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate is C#C[C@]1(COC(=O)CCCCCCCC#CC)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 undec-9-ynoate?
The InChIKey is VTHHISAJDLCBQU-YGKZAACZSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-3-5-6-7-8-9-10-11-12-18(31)32-14-23(4-2)16(30)13-17(33-23)29-15-26-19-20(25)27-22(24)28-21(19)29/h2,15-17,30H,6-14H2,1H3,(H2,25,27,28)/t16-,17+,23+/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 undec-9-ynoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl undec-9-ynoate has a molecular weight of 457.51 g/mol, XLogP of 2.50, 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 undec-9-ynoate is sourced from PubChem (CID 139466873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).