[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate

C12H11ClN4O2 — CID 54568616

IUPAC[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC1=Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C12H11ClN4O2/c1-7(18)19-4-9-2-8(9)3-17-6-16-10-11(13)14-5-15-12(10)17/h3,5-6,9H,2,4H2,1H3/t9-/m1/s1
InChIKeyZVPUPNKEXRXQOU-SECBINFHSA-N
MW278.70 g/mol
LogP1.90
Rot. Bonds3

About [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate

[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate (PubChem CID 54568616) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
PubChem CID54568616
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC1=Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C12H11ClN4O2/c1-7(18)19-4-9-2-8(9)3-17-6-16-10-11(13)14-5-15-12(10)17/h3,5-6,9H,2,4H2,1H3/t9-/m1/s1
InChIKeyZVPUPNKEXRXQOU-SECBINFHSA-N
XLogP1.90
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 10825162
[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3011615
[(1S,2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
CID 3001845
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
CID 139474417
[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078554
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
1-(6-chloropurin-9-yl)ethanone
CID 14642058
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 10480982

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate?
The IUPAC name of [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate (CID 54568616) is [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate.
What is the SMILES notation for [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate?
The canonical SMILES for [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate is CC(=O)OC[C@H]1CC1=Cn1cnc2c(Cl)ncnc21.
What is the InChIKey of [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate?
The InChIKey is ZVPUPNKEXRXQOU-SECBINFHSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-7(18)19-4-9-2-8(9)3-17-6-16-10-11(13)14-5-15-12(10)17/h3,5-6,9H,2,4H2,1H3/t9-/m1/s1.
What are the key properties of [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate?
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate has a molecular weight of 278.70 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate is sourced from PubChem (CID 54568616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).