[(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

C34H51ClN4O7 — CID 161219024

IUPAC[(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
SMILESCC1CC2(C1)O[C@@H](n1cnc3c(Cl)ncnc31)[C@H](OC(=O)C(C)(C)C)[C@@H]2C.CO[C@@H]1OC2(CC(C)C2)[C@@H](C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H25ClN4O3.C15H26O4/c1-10-6-19(7-10)11(2)13(26-17(25)18(3,4)5)16(27-19)24-9-23-12-14(20)21-8-22-15(12)24;1-9-7-15(8-9)10(2)11(12(17-6)19-15)18-13(16)14(3,4)5/h8-11,13,16H,6-7H2,1-5H3;9-12H,7-8H2,1-6H3/t10?,11-,13+,16+,19?;9?,10-,11+,12+,15?/m00/s1
InChIKeyUXGFVMOCHRGOHY-YTOOIUBGSA-N
MW663.26 g/mol
LogP6.52
Rot. Bonds4

About [(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

[(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 (PubChem CID 161219024) has the molecular formula C34H51ClN4O7 and a molecular weight of 663.26 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161219024
Molecular FormulaC34H51ClN4O7
Molecular Weight663.26 g/mol
Exact Mass662.34
IUPAC Name[(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
SMILESCC1CC2(C1)O[C@@H](n1cnc3c(Cl)ncnc31)[C@H](OC(=O)C(C)(C)C)[C@@H]2C.CO[C@@H]1OC2(CC(C)C2)[C@@H](C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H25ClN4O3.C15H26O4/c1-10-6-19(7-10)11(2)13(26-17(25)18(3,4)5)16(27-19)24-9-23-12-14(20)21-8-22-15(12)24;1-9-7-15(8-9)10(2)11(12(17-6)19-15)18-13(16)14(3,4)5/h8-11,13,16H,6-7H2,1-5H3;9-12H,7-8H2,1-6H3/t10?,11-,13+,16+,19?;9?,10-,11+,12+,15?/m00/s1
InChIKeyUXGFVMOCHRGOHY-YTOOIUBGSA-N
XLogP6.52
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.26
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
CID 167595918
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
CID 167658095
bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
CID 167694178
(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
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 54108791
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 102155655

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1CC2(C1)O[C@@H](n1cnc3c(Cl)ncnc31)[C@H](OC(=O)C(C)(C)C)[C@@H]2C.CO[C@@H]1OC2(CC(C)C2)[C@@H](C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is UXGFVMOCHRGOHY-YTOOIUBGSA-N. The full InChI is InChI=1S/C19H25ClN4O3.C15H26O4/c1-10-6-19(7-10)11(2)13(26-17(25)18(3,4)5)16(27-19)24-9-23-12-14(20)21-8-22-15(12)24;1-9-7-15(8-9)10(2)11(12(17-6)19-15)18-13(16)14(3,4)5/h8-11,13,16H,6-7H2,1-5H3;9-12H,7-8H2,1-6H3/t10?,11-,13+,16+,19?;9?,10-,11+,12+,15?/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 663.26 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161219024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).