[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate

C26H27ClFN5O5 — CID 174115448

IUPAC[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCc6c(F)cccc65)C4)nc(Cl)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H27ClFN5O5/c1-4-18-20(36-13(2)34)21(37-14(3)35)24(38-18)33-12-29-19-22(30-25(27)31-23(19)33)32-10-26(11-32)9-8-15-16(26)6-5-7-17(15)28/h5-7,12,18,20-21,24H,4,8-11H2,1-3H3/t18-,20?,21+,24-/m1/s1
InChIKeyMTFVXXGTKUBVJI-SHAXZFCKSA-N
MW543.98 g/mol
LogP3.49
Rot. Bonds5

About [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate (PubChem CID 174115448) has the molecular formula C26H27ClFN5O5 and a molecular weight of 543.98 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
PubChem CID174115448
Molecular FormulaC26H27ClFN5O5
Molecular Weight543.98 g/mol
Exact Mass543.17
IUPAC Name[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCc6c(F)cccc65)C4)nc(Cl)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H27ClFN5O5/c1-4-18-20(36-13(2)34)21(37-14(3)35)24(38-18)33-12-29-19-22(30-25(27)31-23(19)33)32-10-26(11-32)9-8-15-16(26)6-5-7-17(15)28/h5-7,12,18,20-21,24H,4,8-11H2,1-3H3/t18-,20?,21+,24-/m1/s1
InChIKeyMTFVXXGTKUBVJI-SHAXZFCKSA-N
XLogP3.49
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 174176535
[(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 174115839
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 169057909
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167092180
(2R,5R)-2-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-ylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 174010450
(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 169057714
[(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-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 18336822
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate (CID 174115448) is [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCc6c(F)cccc65)C4)nc(Cl)nc32)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The InChIKey is MTFVXXGTKUBVJI-SHAXZFCKSA-N. The full InChI is InChI=1S/C26H27ClFN5O5/c1-4-18-20(36-13(2)34)21(37-14(3)35)24(38-18)33-12-29-19-22(30-25(27)31-23(19)33)32-10-26(11-32)9-8-15-16(26)6-5-7-17(15)28/h5-7,12,18,20-21,24H,4,8-11H2,1-3H3/t18-,20?,21+,24-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
[(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate has a molecular weight of 543.98 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-5-[2-chloro-6-(7-fluorospiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 174115448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).