[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate

C12H14FN5O2 — CID 3011507

IUPAC[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H14FN5O2/c1-7(19)20-3-8-2-12(8,13)4-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,2-4H2,1H3,(H2,14,15,16)/t8-,12+/m0/s1
InChIKeyQWNIPXOXGBVIIO-QPUJVOFHSA-N
MW279.27 g/mol
LogP0.70
Rot. Bonds4

About [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate

[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (PubChem CID 3011507) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
PubChem CID3011507
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Name[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H14FN5O2/c1-7(19)20-3-8-2-12(8,13)4-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,2-4H2,1H3,(H2,14,15,16)/t8-,12+/m0/s1
InChIKeyQWNIPXOXGBVIIO-QPUJVOFHSA-N
XLogP0.70
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The IUPAC name of [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (CID 3011507) is [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate is CC(=O)OC[C@@H]1C[C@@]1(F)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The InChIKey is QWNIPXOXGBVIIO-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-7(19)20-3-8-2-12(8,13)4-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,2-4H2,1H3,(H2,14,15,16)/t8-,12+/m0/s1.
What are the key properties of [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate has a molecular weight of 279.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate is sourced from PubChem (CID 3011507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).