5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol

C16H19F2N5O3 — CID 176740789

IUPAC5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol
SMILESC#CC1(COCCCC)OC(n2cnc3c(N)nc(F)nc32)C(F)C1O
InChIInChI=1S/C16H19F2N5O3/c1-3-5-6-25-7-16(4-2)11(24)9(17)14(26-16)23-8-20-10-12(19)21-15(18)22-13(10)23/h2,8-9,11,14,24H,3,5-7H2,1H3,(H2,19,21,22)
InChIKeySOSHEQZPBNAUST-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.96
Rot. Bonds6

About 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol

5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol (PubChem CID 176740789) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol
PubChem CID176740789
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol
SMILESC#CC1(COCCCC)OC(n2cnc3c(N)nc(F)nc32)C(F)C1O
InChIInChI=1S/C16H19F2N5O3/c1-3-5-6-25-7-16(4-2)11(24)9(17)14(26-16)23-8-20-10-12(19)21-15(18)22-13(10)23/h2,8-9,11,14,24H,3,5-7H2,1H3,(H2,19,21,22)
InChIKeySOSHEQZPBNAUST-UHFFFAOYSA-N
XLogP0.96
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
[(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)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[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)-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-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
[(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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol?
The IUPAC name of 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol (CID 176740789) is 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol.
What is the SMILES notation for 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol?
The canonical SMILES for 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol is C#CC1(COCCCC)OC(n2cnc3c(N)nc(F)nc32)C(F)C1O.
What is the InChIKey of 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol?
The InChIKey is SOSHEQZPBNAUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-3-5-6-25-7-16(4-2)11(24)9(17)14(26-16)23-8-20-10-12(19)21-15(18)22-13(10)23/h2,8-9,11,14,24H,3,5-7H2,1H3,(H2,19,21,22).
What are the key properties of 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol?
5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol has a molecular weight of 367.36 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol is sourced from PubChem (CID 176740789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).