[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate

C13H16FN5O4 — CID 118466014

IUPAC[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](CF)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H16FN5O4/c1-6(21)22-10-7(2-14)8(3-20)23-13(10)19-5-18-9-11(15)16-4-17-12(9)19/h4-5,7-8,10,13,20H,2-3H2,1H3,(H2,15,16,17)/t7-,8-,10-,13-/m1/s1
InChIKeyZBGMRBLIXSODOT-ISDYYCSASA-N
MW325.30 g/mol
LogP-0.18
Rot. Bonds4

About [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 118466014) has the molecular formula C13H16FN5O4 and a molecular weight of 325.30 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID118466014
Molecular FormulaC13H16FN5O4
Molecular Weight325.30 g/mol
Exact Mass325.12
IUPAC Name[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](CF)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H16FN5O4/c1-6(21)22-10-7(2-14)8(3-20)23-13(10)19-5-18-9-11(15)16-4-17-12(9)19/h4-5,7-8,10,13,20H,2-3H2,1H3,(H2,15,16,17)/t7-,8-,10-,13-/m1/s1
InChIKeyZBGMRBLIXSODOT-ISDYYCSASA-N
XLogP-0.18
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R)-4-(6-aminopurin-9-yl)-3-(fluoromethyl)oxetan-2-yl]methanol
CID 67783363
2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-ol
CID 123403670
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 118466014) is [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](CF)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is ZBGMRBLIXSODOT-ISDYYCSASA-N. The full InChI is InChI=1S/C13H16FN5O4/c1-6(21)22-10-7(2-14)8(3-20)23-13(10)19-5-18-9-11(15)16-4-17-12(9)19/h4-5,7-8,10,13,20H,2-3H2,1H3,(H2,15,16,17)/t7-,8-,10-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 325.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 118466014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).