[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate

C15H17FN6O4 — CID 164881843

IUPAC[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(F)O[C@@](C#N)(n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C15H17FN6O4/c1-8(2)13(24)25-5-15(16)9(23)3-14(4-17,26-15)22-7-21-10-11(18)19-6-20-12(10)22/h6-9,23H,3,5H2,1-2H3,(H2,18,19,20)/t9-,14-,15+/m0/s1
InChIKeyBWZGYXGQXYMNEL-ULKVUYOBSA-N
MW364.34 g/mol
LogP0.23
Rot. Bonds4

About [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate

[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164881843) has the molecular formula C15H17FN6O4 and a molecular weight of 364.34 g/mol. Its IUPAC name is [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164881843
Molecular FormulaC15H17FN6O4
Molecular Weight364.34 g/mol
Exact Mass364.13
IUPAC Name[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(F)O[C@@](C#N)(n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C15H17FN6O4/c1-8(2)13(24)25-5-15(16)9(23)3-14(4-17,26-15)22-7-21-10-11(18)19-6-20-12(10)22/h6-9,23H,3,5H2,1-2H3,(H2,18,19,20)/t9-,14-,15+/m0/s1
InChIKeyBWZGYXGQXYMNEL-ULKVUYOBSA-N
XLogP0.23
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164882070
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 138675385
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one
CID 57270283
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 67536616
(2R,3R,5S)-2-(6-aminopurin-9-yl)-2-chloro-5-(hydroxymethyl)oxolan-3-ol
CID 145088486
2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3H-furan-2-carbonitrile
CID 165408534
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
CID 144766649
[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733149
1-(6-aminopurin-9-yl)-5-(fluoromethylidene)cyclopentane-1,2-diol
CID 70384732
(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate (CID 164881843) is [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(F)O[C@@](C#N)(n2cnc3c(N)ncnc32)C[C@@H]1O.
What is the InChIKey of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is BWZGYXGQXYMNEL-ULKVUYOBSA-N. The full InChI is InChI=1S/C15H17FN6O4/c1-8(2)13(24)25-5-15(16)9(23)3-14(4-17,26-15)22-7-21-10-11(18)19-6-20-12(10)22/h6-9,23H,3,5H2,1-2H3,(H2,18,19,20)/t9-,14-,15+/m0/s1.
What are the key properties of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 364.34 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164881843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).