[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate

C12H13N5O2 — CID 10825162

IUPAC[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C/C1=C\n1cnc2c(N)ncnc21
InChIInChI=1S/C12H13N5O2/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,(H2,13,14,15)/b8-3+/t9-/m0/s1
InChIKeyLUWTYPWLIPDDSA-IPQKIJNHSA-N
MW259.27 g/mol
LogP0.83
Rot. Bonds3

About [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate

[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate (PubChem CID 10825162) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
PubChem CID10825162
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C/C1=C\n1cnc2c(N)ncnc21
InChIInChI=1S/C12H13N5O2/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,(H2,13,14,15)/b8-3+/t9-/m0/s1
InChIKeyLUWTYPWLIPDDSA-IPQKIJNHSA-N
XLogP0.83
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616
[(1S,2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
CID 3001845
[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3011615
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
CID 139474417
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(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
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(1S,3R)-2-[(6-aminopurin-9-yl)methylidene]-3-(hydroxymethyl)cyclopropyl]methanol
CID 11064729
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
(6-aminopurin-9-yl) acetate
CID 57119110
9-(cyclobutylidenemethyl)purin-6-amine
CID 91149333
[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078558

Frequently Asked Questions

What is the IUPAC name of [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate?
The IUPAC name of [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate (CID 10825162) is [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate.
What is the SMILES notation for [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate?
The canonical SMILES for [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate is CC(=O)OC[C@@H]1C/C1=C\n1cnc2c(N)ncnc21.
What is the InChIKey of [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate?
The InChIKey is LUWTYPWLIPDDSA-IPQKIJNHSA-N. The full InChI is InChI=1S/C12H13N5O2/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,(H2,13,14,15)/b8-3+/t9-/m0/s1.
What are the key properties of [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate?
[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate has a molecular weight of 259.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate is sourced from PubChem (CID 10825162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).