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

C12H13ClFN5O2 — CID 3011521

IUPAC[(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C12H13ClFN5O2/c1-6(20)21-3-7-2-12(7,14)4-19-5-16-8-9(13)17-11(15)18-10(8)19/h5,7H,2-4H2,1H3,(H2,15,17,18)/t7-,12+/m0/s1
InChIKeyLFHXEBHZGDFRTF-JVXZTZIISA-N
MW313.72 g/mol
LogP1.35
Rot. Bonds4

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

[(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (PubChem CID 3011521) has the molecular formula C12H13ClFN5O2 and a molecular weight of 313.72 g/mol. Its IUPAC name is [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
PubChem CID3011521
Molecular FormulaC12H13ClFN5O2
Molecular Weight313.72 g/mol
Exact Mass313.07
IUPAC Name[(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C12H13ClFN5O2/c1-6(20)21-3-7-2-12(7,14)4-19-5-16-8-9(13)17-11(15)18-10(8)19/h5,7H,2-4H2,1H3,(H2,15,17,18)/t7-,12+/m0/s1
InChIKeyLFHXEBHZGDFRTF-JVXZTZIISA-N
XLogP1.35
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The IUPAC name of [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (CID 3011521) is [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate is CC(=O)OC[C@@H]1C[C@@]1(F)Cn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The InChIKey is LFHXEBHZGDFRTF-JVXZTZIISA-N. The full InChI is InChI=1S/C12H13ClFN5O2/c1-6(20)21-3-7-2-12(7,14)4-19-5-16-8-9(13)17-11(15)18-10(8)19/h5,7H,2-4H2,1H3,(H2,15,17,18)/t7-,12+/m0/s1.
What are the key properties of [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
[(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate has a molecular weight of 313.72 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate is sourced from PubChem (CID 3011521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).