[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate

C19H25ClN4O3 — CID 167595918

IUPAC[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
SMILESCC1CC2(C1)O[C@@H](n1cnc3c(Cl)ncnc31)C(OC(=O)C(C)(C)C)[C@@H]2C
InChIInChI=1S/C19H25ClN4O3/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/h8-11,13,16H,6-7H2,1-5H3/t10?,11-,13?,16+,19?/m0/s1
InChIKeyXSHKGJNPOHZSJN-ZTAHZODYSA-N
MW392.89 g/mol
LogP3.77
Rot. Bonds2

About [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate

[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate (PubChem CID 167595918) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
PubChem CID167595918
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
SMILESCC1CC2(C1)O[C@@H](n1cnc3c(Cl)ncnc31)C(OC(=O)C(C)(C)C)[C@@H]2C
InChIInChI=1S/C19H25ClN4O3/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/h8-11,13,16H,6-7H2,1-5H3/t10?,11-,13?,16+,19?/m0/s1
InChIKeyXSHKGJNPOHZSJN-ZTAHZODYSA-N
XLogP3.77
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(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-(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
(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,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
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773

Frequently Asked Questions

What is the IUPAC name of [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate (CID 167595918) is [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate is CC1CC2(C1)O[C@@H](n1cnc3c(Cl)ncnc31)C(OC(=O)C(C)(C)C)[C@@H]2C.
What is the InChIKey of [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
The InChIKey is XSHKGJNPOHZSJN-ZTAHZODYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/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/h8-11,13,16H,6-7H2,1-5H3/t10?,11-,13?,16+,19?/m0/s1.
What are the key properties of [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
[(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate has a molecular weight of 392.89 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S)-6-(6-chloropurin-9-yl)-2,8-dimethyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167595918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).