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

C12H14FN5O2 — CID 3011506

IUPAC[(1R,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-/m1/s1
InChIKeyQWNIPXOXGBVIIO-PRHODGIISA-N
MW279.27 g/mol
LogP0.70
Rot. Bonds4

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

[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (PubChem CID 3011506) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
PubChem CID3011506
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Name[(1R,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-/m1/s1
InChIKeyQWNIPXOXGBVIIO-PRHODGIISA-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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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078558
[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 10825162
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 146429677
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
(6-aminopurin-9-yl) acetate
CID 57119110
[(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
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
CID 21070159
benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
CID 101048644
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The IUPAC name of [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (CID 3011506) is [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The canonical SMILES for [(1R,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 [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The InChIKey is QWNIPXOXGBVIIO-PRHODGIISA-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-/m1/s1.
What are the key properties of [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
[(1R,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 [(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate is sourced from PubChem (CID 3011506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).