9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine

C13H19N5O2 — CID 10956797

IUPAC9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
SMILESCC1(OCC(CO1)CCN2C=NC3=CN=C(N=C32)N)C
InChIInChI=1S/C13H19N5O2/c1-13(2)19-6-9(7-20-13)3-4-18-8-16-10-5-15-12(14)17-11(10)18/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,17)
InChIKeyJAGXUSFVFJWYHH-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.50
Rot. Bonds3

About 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine

9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine (PubChem CID 10956797) has the molecular formula C13H19N5O2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine.

Molecular Properties

Compound Name9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine
PubChem CID10956797
Molecular FormulaC13H19N5O2
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
SMILESCC1(OCC(CO1)CCN2C=NC3=CN=C(N=C32)N)C
InChIInChI=1S/C13H19N5O2/c1-13(2)19-6-9(7-20-13)3-4-18-8-16-10-5-15-12(14)17-11(10)18/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,17)
InChIKeyJAGXUSFVFJWYHH-UHFFFAOYSA-N
XLogP0.50
TPSA88.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity331

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Famciclovir
CID 3324
6-Deoxypenciclovir
CID 128517
Rociclovir
CID 65905
Desacetyl Famciclovir
CID 10039252
4-(2-Aminopurin-9-yl)-2-(propanoyloxymethyl)butyl propanoate
CID 480269
2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine
CID 13883192
2-Amino-9-(4-butyryloxy-3-hydroxymethylbut-1-yl)purine
CID 13883193
[4-(2-Aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 14541169
Detiviciclovir
CID 3025970
9-[2-(2-Hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)ethyl]purin-2-amine
CID 14541170
[2-(Acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate
CID 22160552
[4-(2-Aminopurin-9-yl)-2-(hydroxymethyl)butyl] propan-2-yl carbonate
CID 9905266

Frequently Asked Questions

What is the IUPAC name of 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine?
The IUPAC name of 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine (CID 10956797) is 9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purin-2-amine.
What is the SMILES notation for 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine?
The canonical SMILES for 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine is CC1(OCC(CO1)CCN2C=NC3=CN=C(N=C32)N)C.
What is the InChIKey of 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine?
The InChIKey is JAGXUSFVFJWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-13(2)19-6-9(7-20-13)3-4-18-8-16-10-5-15-12(14)17-11(10)18/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,17).
What are the key properties of 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine?
9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine has a molecular weight of 277.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine is sourced from PubChem (CID 10956797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).