5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde

C11H11ClN4O2 — CID 156542752

IUPAC5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde
SMILESCC1CC(C=O)OC1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C11H11ClN4O2/c1-6-2-7(3-17)18-11(6)16-5-15-8-9(12)13-4-14-10(8)16/h3-7,11H,2H2,1H3
InChIKeyAGTAXOBVJGFIBU-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.60
Rot. Bonds2

About 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde

5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde (PubChem CID 156542752) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde
PubChem CID156542752
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde
SMILESCC1CC(C=O)OC1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C11H11ClN4O2/c1-6-2-7(3-17)18-11(6)16-5-15-8-9(12)13-4-14-10(8)16/h3-7,11H,2H2,1H3
InChIKeyAGTAXOBVJGFIBU-UHFFFAOYSA-N
XLogP1.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
(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)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
CID 154452540
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde?
The IUPAC name of 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde (CID 156542752) is 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde.
What is the SMILES notation for 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde?
The canonical SMILES for 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde is CC1CC(C=O)OC1n1cnc2c(Cl)ncnc21.
What is the InChIKey of 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde?
The InChIKey is AGTAXOBVJGFIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-6-2-7(3-17)18-11(6)16-5-15-8-9(12)13-4-14-10(8)16/h3-7,11H,2H2,1H3.
What are the key properties of 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde?
5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde has a molecular weight of 266.69 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloropurin-9-yl)-4-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 156542752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).