[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate

C24H23ClN4O6 — CID 174023996

IUPAC[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate
SMILESCC(=O)OC1C(OC(C)=O)[C@@]2(CC[C@@H]2OC(=O)c2ccccc2)C[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C24H23ClN4O6/c1-13(30)33-19-16(29-12-28-18-21(25)26-11-27-22(18)29)10-24(20(19)34-14(2)31)9-8-17(24)35-23(32)15-6-4-3-5-7-15/h3-7,11-12,16-17,19-20H,8-10H2,1-2H3/t16-,17+,19?,20?,24+/m1/s1
InChIKeyKDTZPUFIHYUSIM-UMIQMUJZSA-N
MW498.92 g/mol
LogP3.29
Rot. Bonds5

About [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate

[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate (PubChem CID 174023996) has the molecular formula C24H23ClN4O6 and a molecular weight of 498.92 g/mol. Its IUPAC name is [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate
PubChem CID174023996
Molecular FormulaC24H23ClN4O6
Molecular Weight498.92 g/mol
Exact Mass498.13
IUPAC Name[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate
SMILESCC(=O)OC1C(OC(C)=O)[C@@]2(CC[C@@H]2OC(=O)c2ccccc2)C[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C24H23ClN4O6/c1-13(30)33-19-16(29-12-28-18-21(25)26-11-27-22(18)29)10-24(20(19)34-14(2)31)9-8-17(24)35-23(32)15-6-4-3-5-7-15/h3-7,11-12,16-17,19-20H,8-10H2,1-2H3/t16-,17+,19?,20?,24+/m1/s1
InChIKeyKDTZPUFIHYUSIM-UMIQMUJZSA-N
XLogP3.29
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(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,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate
CID 11233552
[(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)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
[(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,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate?
The IUPAC name of [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate (CID 174023996) is [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate is CC(=O)OC1C(OC(C)=O)[C@@]2(CC[C@@H]2OC(=O)c2ccccc2)C[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate?
The InChIKey is KDTZPUFIHYUSIM-UMIQMUJZSA-N. The full InChI is InChI=1S/C24H23ClN4O6/c1-13(30)33-19-16(29-12-28-18-21(25)26-11-27-22(18)29)10-24(20(19)34-14(2)31)9-8-17(24)35-23(32)15-6-4-3-5-7-15/h3-7,11-12,16-17,19-20H,8-10H2,1-2H3/t16-,17+,19?,20?,24+/m1/s1.
What are the key properties of [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate?
[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate has a molecular weight of 498.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate is sourced from PubChem (CID 174023996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).