[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

C14H15ClN4O3 — CID 102078554

IUPAC[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@H]2O[C@@]12C
InChIInChI=1S/C14H15ClN4O3/c1-7(20)21-4-8-3-9(11-14(8,2)22-11)19-6-18-10-12(15)16-5-17-13(10)19/h5-6,8-9,11H,3-4H2,1-2H3/t8-,9-,11-,14+/m1/s1
InChIKeyUODQMZGTCRTTLR-FTBFGRRBSA-N
MW322.75 g/mol
LogP1.76
Rot. Bonds3

About [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (PubChem CID 102078554) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
PubChem CID102078554
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@H]2O[C@@]12C
InChIInChI=1S/C14H15ClN4O3/c1-7(20)21-4-8-3-9(11-14(8,2)22-11)19-6-18-10-12(15)16-5-17-13(10)19/h5-6,8-9,11H,3-4H2,1-2H3/t8-,9-,11-,14+/m1/s1
InChIKeyUODQMZGTCRTTLR-FTBFGRRBSA-N
XLogP1.76
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078558
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
CID 167658095
[(2S,3S,5R)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 155737427
[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 167641362
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The IUPAC name of [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (CID 102078554) is [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@H]2O[C@@]12C.
What is the InChIKey of [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The InChIKey is UODQMZGTCRTTLR-FTBFGRRBSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-7(20)21-4-8-3-9(11-14(8,2)22-11)19-6-18-10-12(15)16-5-17-13(10)19/h5-6,8-9,11H,3-4H2,1-2H3/t8-,9-,11-,14+/m1/s1.
What are the key properties of [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate has a molecular weight of 322.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is sourced from PubChem (CID 102078554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).