(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate

C66H61Cl3N18O12 — CID 159364947

IUPAC(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(Cl)ncnc32)OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@H]1C.Nc1ccc2ccc(OC3CC4(C3)O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1.Nc1ncnc2c1ncn2[C@@H]1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H21Cl2N5O4.C21H19ClN6O4.C21H21N7O4/c1-12-20(33-13(2)32)23(31-11-29-19-21(26)27-10-28-22(19)31)35-24(12)8-16(9-24)34-15-5-3-14-4-6-18(25)30-17(14)7-15;2*22-14-4-2-10-1-3-11(5-13(10)27-14)31-12-6-21(7-12)17(30)16(29)20(32-21)28-9-26-15-18(23)24-8-25-19(15)28/h3-7,10-12,16,20,23H,8-9H2,1-2H3;1-5,8-9,12,16-17,20,29-30H,6-7H2,(H2,23,24,25);1-5,8-9,12,16-17,20,29-30H,6-7H2,(H2,22,27)(H2,23,24,25)/t12-,16?,20+,23+,24?;2*12?,16-,17+,20-,21?/m011/s1
InChIKeyLIZWIXQSNLUSSM-RKKFVGIYSA-N
MW1404.69 g/mol
LogP7.37
Rot. Bonds10

About (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate

(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate (PubChem CID 159364947) has the molecular formula C66H61Cl3N18O12 and a molecular weight of 1404.69 g/mol. Its IUPAC name is (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate.

Molecular Properties

Compound Name(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate
PubChem CID159364947
Molecular FormulaC66H61Cl3N18O12
Molecular Weight1404.69 g/mol
Exact Mass1402.38
IUPAC Name(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(Cl)ncnc32)OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@H]1C.Nc1ccc2ccc(OC3CC4(C3)O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1.Nc1ncnc2c1ncn2[C@@H]1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H21Cl2N5O4.C21H19ClN6O4.C21H21N7O4/c1-12-20(33-13(2)32)23(31-11-29-19-21(26)27-10-28-22(19)31)35-24(12)8-16(9-24)34-15-5-3-14-4-6-18(25)30-17(14)7-15;2*22-14-4-2-10-1-3-11(5-13(10)27-14)31-12-6-21(7-12)17(30)16(29)20(32-21)28-9-26-15-18(23)24-8-25-19(15)28/h3-7,10-12,16,20,23H,8-9H2,1-2H3;1-5,8-9,12,16-17,20,29-30H,6-7H2,(H2,23,24,25);1-5,8-9,12,16-17,20,29-30H,6-7H2,(H2,22,27)(H2,23,24,25)/t12-,16?,20+,23+,24?;2*12?,16-,17+,20-,21?/m011/s1
InChIKeyLIZWIXQSNLUSSM-RKKFVGIYSA-N
XLogP7.37
TPSA410.13 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001404.69
LogP ≤ 57.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
CID 167595918
[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate;[(6R,7R,8S)-6-methoxy-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
CID 161219024
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
CID 167658095
(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(propylamino)-5-oxaspiro[3.4]octane-7,8-diol
CID 155407628
[(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,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
CID 70522054
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate
CID 10256257

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate?
The IUPAC name of (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate (CID 159364947) is (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate.
What is the SMILES notation for (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate?
The canonical SMILES for (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate is CC(=O)O[C@H]1[C@H](n2cnc3c(Cl)ncnc32)OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@H]1C.Nc1ccc2ccc(OC3CC4(C3)O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1.Nc1ncnc2c1ncn2[C@@H]1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate?
The InChIKey is LIZWIXQSNLUSSM-RKKFVGIYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O4.C21H19ClN6O4.C21H21N7O4/c1-12-20(33-13(2)32)23(31-11-29-19-21(26)27-10-28-22(19)31)35-24(12)8-16(9-24)34-15-5-3-14-4-6-18(25)30-17(14)7-15;2*22-14-4-2-10-1-3-11(5-13(10)27-14)31-12-6-21(7-12)17(30)16(29)20(32-21)28-9-26-15-18(23)24-8-25-19(15)28/h3-7,10-12,16,20,23H,8-9H2,1-2H3;1-5,8-9,12,16-17,20,29-30H,6-7H2,(H2,23,24,25);1-5,8-9,12,16-17,20,29-30H,6-7H2,(H2,22,27)(H2,23,24,25)/t12-,16?,20+,23+,24?;2*12?,16-,17+,20-,21?/m011/s1.
What are the key properties of (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate?
(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate has a molecular weight of 1404.69 g/mol, XLogP of 7.37, 10 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-aminoquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-5-oxaspiro[3.4]octane-7,8-diol;[(6R,7R,8S)-6-(6-chloropurin-9-yl)-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate is sourced from PubChem (CID 159364947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).