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

C12H13ClFN5O2 — CID 3011520

IUPAC[(1R,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-/m1/s1
InChIKeyLFHXEBHZGDFRTF-JMCQJSRRSA-N
MW313.72 g/mol
LogP1.35
Rot. Bonds4

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

[(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (PubChem CID 3011520) has the molecular formula C12H13ClFN5O2 and a molecular weight of 313.72 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
PubChem CID3011520
Molecular FormulaC12H13ClFN5O2
Molecular Weight313.72 g/mol
Exact Mass313.07
IUPAC Name[(1R,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-/m1/s1
InChIKeyLFHXEBHZGDFRTF-JMCQJSRRSA-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

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

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Related Compounds

6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 97740
2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 270265
1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CID 9949313
6-Chloro famciclovir
CID 10155164
1-(6-Chloro-2-fluoropurin-9-yl)ethyl acetate
CID 44369174
1-(6-Chloro-2-iodopurin-9-yl)ethyl acetate
CID 44369230
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011506
[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011507
[(1S,2S)-2-[(2-amino-6-chloro-purin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011521
9-((2-Acetoxyethoxy)methyl)-2-amino-6-chloropurine
CID 472813
5-[6-(Dimethylamino)purin-9-yl]pentyl 3-aminopropanoate
CID 10829528
methyl 5-(6-amino-9H-purin-9-yl)pentanoate
CID 44335291

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The IUPAC name of [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate (CID 3011520) is [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The canonical SMILES for [(1R,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 [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The InChIKey is LFHXEBHZGDFRTF-JMCQJSRRSA-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-/m1/s1.
What are the key properties of [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
[(1R,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 [(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate is sourced from PubChem (CID 3011520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).