[(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

C26H26ClN5O6 — CID 174176535

IUPAC[(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
SMILESCC[C@H]1O[C@@H](n2cnc3c(N4CC5(Cc6ccccc6C5=O)C4)nc(Cl)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H26ClN5O6/c1-4-17-19(36-13(2)33)20(37-14(3)34)24(38-17)32-12-28-18-22(29-25(27)30-23(18)32)31-10-26(11-31)9-15-7-5-6-8-16(15)21(26)35/h5-8,12,17,19-20,24H,4,9-11H2,1-3H3/t17-,19?,20+,24-/m1/s1
InChIKeyCOVBWPYHPNVLPI-GNZOAJHMSA-N
MW539.98 g/mol
LogP2.90
Rot. Bonds5

About [(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

[(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 (PubChem CID 174176535) has the molecular formula C26H26ClN5O6 and a molecular weight of 539.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174176535
Molecular FormulaC26H26ClN5O6
Molecular Weight539.98 g/mol
Exact Mass539.16
IUPAC Name[(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
SMILESCC[C@H]1O[C@@H](n2cnc3c(N4CC5(Cc6ccccc6C5=O)C4)nc(Cl)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H26ClN5O6/c1-4-17-19(36-13(2)33)20(37-14(3)34)24(38-17)32-12-28-18-22(29-25(27)30-23(18)32)31-10-26(11-31)9-15-7-5-6-8-16(15)21(26)35/h5-8,12,17,19-20,24H,4,9-11H2,1-3H3/t17-,19?,20+,24-/m1/s1
InChIKeyCOVBWPYHPNVLPI-GNZOAJHMSA-N
XLogP2.90
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

[(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
[[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167091976
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[(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
[(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
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
(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,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[[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,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1O[C@@H](n2cnc3c(N4CC5(Cc6ccccc6C5=O)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-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The InChIKey is COVBWPYHPNVLPI-GNZOAJHMSA-N. The full InChI is InChI=1S/C26H26ClN5O6/c1-4-17-19(36-13(2)33)20(37-14(3)34)24(38-17)32-12-28-18-22(29-25(27)30-23(18)32)31-10-26(11-31)9-15-7-5-6-8-16(15)21(26)35/h5-8,12,17,19-20,24H,4,9-11H2,1-3H3/t17-,19?,20+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 539.98 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174176535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).