[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate

C12H13BrFN5O3 — CID 11610450

IUPAC[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@H]1Br
InChIInChI=1S/C12H13BrFN5O3/c1-5(20)21-2-6-7(13)8(14)12(22-6)19-4-18-9-10(15)16-3-17-11(9)19/h3-4,6-8,12H,2H2,1H3,(H2,15,16,17)/t6-,7+,8-,12-/m1/s1
InChIKeyJIUPCWUUZAFPGE-BSFVXNEUSA-N
MW374.17 g/mol
LogP0.97
Rot. Bonds3

About [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate (PubChem CID 11610450) has the molecular formula C12H13BrFN5O3 and a molecular weight of 374.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
PubChem CID11610450
Molecular FormulaC12H13BrFN5O3
Molecular Weight374.17 g/mol
Exact Mass373.02
IUPAC Name[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@H]1Br
InChIInChI=1S/C12H13BrFN5O3/c1-5(20)21-2-6-7(13)8(14)12(22-6)19-4-18-9-10(15)16-3-17-11(9)19/h3-4,6-8,12H,2H2,1H3,(H2,15,16,17)/t6-,7+,8-,12-/m1/s1
InChIKeyJIUPCWUUZAFPGE-BSFVXNEUSA-N
XLogP0.97
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(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)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 54108791
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
(2R,3S,5R)-5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 21145488
(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol
CID 162472543
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate (CID 11610450) is [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@H]1Br.
What is the InChIKey of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate?
The InChIKey is JIUPCWUUZAFPGE-BSFVXNEUSA-N. The full InChI is InChI=1S/C12H13BrFN5O3/c1-5(20)21-2-6-7(13)8(14)12(22-6)19-4-18-9-10(15)16-3-17-11(9)19/h3-4,6-8,12H,2H2,1H3,(H2,15,16,17)/t6-,7+,8-,12-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate has a molecular weight of 374.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 11610450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).