9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol

C14H15ClN4O2 — CID 25121590

IUPAC9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol
SMILESOC1C2CC3C(COC13)C2Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C14H15ClN4O2/c15-13-10-14(17-4-16-13)19(5-18-10)2-8-6-1-7-9(8)3-21-12(7)11(6)20/h4-9,11-12,20H,1-3H2
InChIKeyLOCJXNVZDGNQON-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.12
Rot. Bonds2

About 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol

9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 25121590) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID25121590
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol
SMILESOC1C2CC3C(COC13)C2Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C14H15ClN4O2/c15-13-10-14(17-4-16-13)19(5-18-10)2-8-6-1-7-9(8)3-21-12(7)11(6)20/h4-9,11-12,20H,1-3H2
InChIKeyLOCJXNVZDGNQON-UHFFFAOYSA-N
XLogP1.12
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R)-2-[(6-chloropurin-9-yl)methyl]cyclopentyl]methanol
CID 15450648
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
CID 54345493
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol
CID 23244897
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
6-chloro-9-(5,5-difluoropent-4-enyl)purine
CID 57168713
5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 45102743
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918

Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol (CID 25121590) is 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol is OC1C2CC3C(COC13)C2Cn1cnc2c(Cl)ncnc21.
What is the InChIKey of 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is LOCJXNVZDGNQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-13-10-14(17-4-16-13)19(5-18-10)2-8-6-1-7-9(8)3-21-12(7)11(6)20/h4-9,11-12,20H,1-3H2.
What are the key properties of 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol?
9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 306.75 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 25121590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).