6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine

C13H18ClN5O2 — CID 11771346

IUPAC6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
SMILESCC1(C)OCC(CCn2cnc3c(Cl)nc(N)nc32)CO1
InChIInChI=1S/C13H18ClN5O2/c1-13(2)20-5-8(6-21-13)3-4-19-7-16-9-10(14)17-12(15)18-11(9)19/h7-8H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyLCBKOELNAHEPRY-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.85
Rot. Bonds3

About 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine

6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine (PubChem CID 11771346) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
PubChem CID11771346
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
SMILESCC1(C)OCC(CCn2cnc3c(Cl)nc(N)nc32)CO1
InChIInChI=1S/C13H18ClN5O2/c1-13(2)20-5-8(6-21-13)3-4-19-7-16-9-10(14)17-12(15)18-11(9)19/h7-8H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyLCBKOELNAHEPRY-UHFFFAOYSA-N
XLogP1.85
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine
CID 10956797
1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CID 9949313
2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diol
CID 11425738
6-Chloro famciclovir
CID 10155164
[(1R,2S)-2-[(2-amino-6-chloro-purin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011520
[(1S,2S)-2-[(2-amino-6-chloro-purin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011521
6-chloro-9-(tetrahydrofuran-2-yl)-9H-purine
CID 239484
6-Chloro-9-(5-methyloxolan-2-yl)purine
CID 249358
[4-(2-Amino-6-chloro-purin-7-yl)-2-(hydroxymethyl)butyl] acetate
CID 3010829
[2-(2-Amino-6-chloro-purin-9-yl)-1-methyl-ethyl] acetate
CID 3011668
1-(2-Amino-6-chloropurin-9-yl)ethyl acetate
CID 44369343
2-[2-(6-Chloropurin-9-yl)ethyl]propane-1,3-diol
CID 44427291

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine (CID 11771346) is 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine is CC1(C)OCC(CCn2cnc3c(Cl)nc(N)nc32)CO1.
What is the InChIKey of 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine?
The InChIKey is LCBKOELNAHEPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-13(2)20-5-8(6-21-13)3-4-19-7-16-9-10(14)17-12(15)18-11(9)19/h7-8H,3-6H2,1-2H3,(H2,15,17,18).
What are the key properties of 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine?
6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine has a molecular weight of 311.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine is sourced from PubChem (CID 11771346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).