6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine

C13H13ClN4O2 — CID 142875087

IUPAC6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
SMILESC#CCOCC1CCC(n2cnc3c(Cl)ncnc32)O1
InChIInChI=1S/C13H13ClN4O2/c1-2-5-19-6-9-3-4-10(20-9)18-8-17-11-12(14)15-7-16-13(11)18/h1,7-10H,3-6H2
InChIKeyHIBCLNYPAFSOSE-UHFFFAOYSA-N
MW292.73 g/mol
LogP1.81
Rot. Bonds4

About 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine

6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine (PubChem CID 142875087) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
PubChem CID142875087
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
SMILESC#CCOCC1CCC(n2cnc3c(Cl)ncnc32)O1
InChIInChI=1S/C13H13ClN4O2/c1-2-5-19-6-9-3-4-10(20-9)18-8-17-11-12(14)15-7-16-13(11)18/h1,7-10H,3-6H2
InChIKeyHIBCLNYPAFSOSE-UHFFFAOYSA-N
XLogP1.81
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057191
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
S-[[5-[6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
CID 170721866
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine?
The IUPAC name of 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine (CID 142875087) is 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine is C#CCOCC1CCC(n2cnc3c(Cl)ncnc32)O1.
What is the InChIKey of 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine?
The InChIKey is HIBCLNYPAFSOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-2-5-19-6-9-3-4-10(20-9)18-8-17-11-12(14)15-7-16-13(11)18/h1,7-10H,3-6H2.
What are the key properties of 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine?
6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine has a molecular weight of 292.73 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine is sourced from PubChem (CID 142875087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).