[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate

C23H21ClN4O7 — CID 167641362

IUPAC[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
SMILESCC(=O)OC1[C@H](OC(C)=O)[C@H](n2cnc3c(Cl)ncnc32)O[C@]12C[C@H]2COC(=O)c1ccccc1
InChIInChI=1S/C23H21ClN4O7/c1-12(29)33-17-18(34-13(2)30)23(8-15(23)9-32-22(31)14-6-4-3-5-7-14)35-21(17)28-11-27-16-19(24)25-10-26-20(16)28/h3-7,10-11,15,17-18,21H,8-9H2,1-2H3/t15-,17-,18?,21+,23-/m0/s1
InChIKeyKMSZZBFMHNPSHX-IRUNTIMLSA-N
MW500.90 g/mol
LogP2.49
Rot. Bonds6

About [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate

[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate (PubChem CID 167641362) has the molecular formula C23H21ClN4O7 and a molecular weight of 500.90 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
PubChem CID167641362
Molecular FormulaC23H21ClN4O7
Molecular Weight500.90 g/mol
Exact Mass500.11
IUPAC Name[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
SMILESCC(=O)OC1[C@H](OC(C)=O)[C@H](n2cnc3c(Cl)ncnc32)O[C@]12C[C@H]2COC(=O)c1ccccc1
InChIInChI=1S/C23H21ClN4O7/c1-12(29)33-17-18(34-13(2)30)23(8-15(23)9-32-22(31)14-6-4-3-5-7-14)35-21(17)28-11-27-16-19(24)25-10-26-20(16)28/h3-7,10-11,15,17-18,21H,8-9H2,1-2H3/t15-,17-,18?,21+,23-/m0/s1
InChIKeyKMSZZBFMHNPSHX-IRUNTIMLSA-N
XLogP2.49
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
CID 167658095
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 174023981
[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate
CID 174023996
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate (CID 167641362) is [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate is CC(=O)OC1[C@H](OC(C)=O)[C@H](n2cnc3c(Cl)ncnc32)O[C@]12C[C@H]2COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
The InChIKey is KMSZZBFMHNPSHX-IRUNTIMLSA-N. The full InChI is InChI=1S/C23H21ClN4O7/c1-12(29)33-17-18(34-13(2)30)23(8-15(23)9-32-22(31)14-6-4-3-5-7-14)35-21(17)28-11-27-16-19(24)25-10-26-20(16)28/h3-7,10-11,15,17-18,21H,8-9H2,1-2H3/t15-,17-,18?,21+,23-/m0/s1.
What are the key properties of [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate has a molecular weight of 500.90 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate is sourced from PubChem (CID 167641362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).