[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate

C23H30FN5O4 — CID 167223836

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate
SMILESC[C@]1(COC(=O)CC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C23H30FN5O4/c1-22(10-32-17(31)9-23-6-12-2-13(7-23)4-14(3-12)8-23)15(30)5-16(33-22)29-11-26-18-19(25)27-21(24)28-20(18)29/h11-16,30H,2-10H2,1H3,(H2,25,27,28)/t12?,13?,14?,15-,16+,22+,23?/m0/s1
InChIKeyFOBNEQYXLIWVSH-AVIBZCIHSA-N
MW459.52 g/mol
LogP2.74
Rot. Bonds5

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate (PubChem CID 167223836) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate
PubChem CID167223836
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate
SMILESC[C@]1(COC(=O)CC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C23H30FN5O4/c1-22(10-32-17(31)9-23-6-12-2-13(7-23)4-14(3-12)8-23)15(30)5-16(33-22)29-11-26-18-19(25)27-21(24)28-20(18)29/h11-16,30H,2-10H2,1H3,(H2,25,27,28)/t12?,13?,14?,15-,16+,22+,23?/m0/s1
InChIKeyFOBNEQYXLIWVSH-AVIBZCIHSA-N
XLogP2.74
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate
CID 167223844
[(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
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-[(E)-prop-1-enyl]oxolan-3-ol
CID 176809457
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
[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 164828744
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-propa-1,2-dienyloxolan-3-ol
CID 169068591
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate (CID 167223836) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate is C[C@]1(COC(=O)CC23CC4CC(CC(C4)C2)C3)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)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate?
The InChIKey is FOBNEQYXLIWVSH-AVIBZCIHSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-22(10-32-17(31)9-23-6-12-2-13(7-23)4-14(3-12)8-23)15(30)5-16(33-22)29-11-26-18-19(25)27-21(24)28-20(18)29/h11-16,30H,2-10H2,1H3,(H2,25,27,28)/t12?,13?,14?,15-,16+,22+,23?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate has a molecular weight of 459.52 g/mol, XLogP of 2.74, 5 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)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 167223836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).