[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate

C22H27FN4O7 — CID 154716339

IUPAC[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(n2cnc3c(C4CCCCC4)nc(F)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27FN4O7/c1-11(28)31-9-15-18(32-12(2)29)19(33-13(3)30)21(34-15)27-10-24-17-16(14-7-5-4-6-8-14)25-22(23)26-20(17)27/h10,14-15,18-19,21H,4-9H2,1-3H3/t15-,18+,19+,21?/m0/s1
InChIKeyHXXZFWNXOIXQCW-NLKFNBDYSA-N
MW478.48 g/mol
LogP2.34
Rot. Bonds6

About [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate

[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 154716339) has the molecular formula C22H27FN4O7 and a molecular weight of 478.48 g/mol. Its IUPAC name is [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID154716339
Molecular FormulaC22H27FN4O7
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(n2cnc3c(C4CCCCC4)nc(F)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27FN4O7/c1-11(28)31-9-15-18(32-12(2)29)19(33-13(3)30)21(34-15)27-10-24-17-16(14-7-5-4-6-8-14)25-22(23)26-20(17)27/h10,14-15,18-19,21H,4-9H2,1-3H3/t15-,18+,19+,21?/m0/s1
InChIKeyHXXZFWNXOIXQCW-NLKFNBDYSA-N
XLogP2.34
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-iodo-[1,2,4]triazolo[3,4-f]purin-7-yl)oxolan-2-yl]methyl acetate
CID 10674084
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate (CID 154716339) is [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(n2cnc3c(C4CCCCC4)nc(F)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is HXXZFWNXOIXQCW-NLKFNBDYSA-N. The full InChI is InChI=1S/C22H27FN4O7/c1-11(28)31-9-15-18(32-12(2)29)19(33-13(3)30)21(34-15)27-10-24-17-16(14-7-5-4-6-8-14)25-22(23)26-20(17)27/h10,14-15,18-19,21H,4-9H2,1-3H3/t15-,18+,19+,21?/m0/s1.
What are the key properties of [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 478.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 154716339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).