[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate

C17H19ClN4O5 — CID 167658095

IUPAC[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
SMILESCC[C@@H]1C[C@]12O[C@@H](n1cnc3c(Cl)ncnc31)[C@@H](OC(C)=O)C2OC(C)=O
InChIInChI=1S/C17H19ClN4O5/c1-4-10-5-17(10)13(26-9(3)24)12(25-8(2)23)16(27-17)22-7-21-11-14(18)19-6-20-15(11)22/h6-7,10,12-13,16H,4-5H2,1-3H3/t10-,12+,13?,16-,17+/m1/s1
InChIKeyUYBOWRUTCRJRME-QRYWVYJJSA-N
MW394.82 g/mol
LogP2.04
Rot. Bonds4

About [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate

[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate (PubChem CID 167658095) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
PubChem CID167658095
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC Name[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
SMILESCC[C@@H]1C[C@]12O[C@@H](n1cnc3c(Cl)ncnc31)[C@@H](OC(C)=O)C2OC(C)=O
InChIInChI=1S/C17H19ClN4O5/c1-4-10-5-17(10)13(26-9(3)24)12(25-8(2)23)16(27-17)22-7-21-11-14(18)19-6-20-15(11)22/h6-7,10,12-13,16H,4-5H2,1-3H3/t10-,12+,13?,16-,17+/m1/s1
InChIKeyUYBOWRUTCRJRME-QRYWVYJJSA-N
XLogP2.04
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate with MolForge

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Related Compounds

[(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,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(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
[(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
[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
CID 167595918
[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
CID 18336824
[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078554
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate?
The IUPAC name of [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate (CID 167658095) is [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate.
What is the SMILES notation for [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate?
The canonical SMILES for [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate is CC[C@@H]1C[C@]12O[C@@H](n1cnc3c(Cl)ncnc31)[C@@H](OC(C)=O)C2OC(C)=O.
What is the InChIKey of [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate?
The InChIKey is UYBOWRUTCRJRME-QRYWVYJJSA-N. The full InChI is InChI=1S/C17H19ClN4O5/c1-4-10-5-17(10)13(26-9(3)24)12(25-8(2)23)16(27-17)22-7-21-11-14(18)19-6-20-15(11)22/h6-7,10,12-13,16H,4-5H2,1-3H3/t10-,12+,13?,16-,17+/m1/s1.
What are the key properties of [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate?
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate has a molecular weight of 394.82 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate is sourced from PubChem (CID 167658095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).