5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H12Cl2N4O4 — CID 19804632

IUPAC5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCn2cnc3nc(Cl)nc(Cl)c32)C(=O)O1
InChIInChI=1S/C13H12Cl2N4O4/c1-13(2)22-10(20)6(11(21)23-13)3-4-19-5-16-9-7(19)8(14)17-12(15)18-9/h5-6H,3-4H2,1-2H3
InChIKeyLMVKPPAQGAREEF-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.98
Rot. Bonds3

About 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 19804632) has the molecular formula C13H12Cl2N4O4 and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID19804632
Molecular FormulaC13H12Cl2N4O4
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCn2cnc3nc(Cl)nc(Cl)c32)C(=O)O1
InChIInChI=1S/C13H12Cl2N4O4/c1-13(2)22-10(20)6(11(21)23-13)3-4-19-5-16-9-7(19)8(14)17-12(15)18-9/h5-6H,3-4H2,1-2H3
InChIKeyLMVKPPAQGAREEF-UHFFFAOYSA-N
XLogP1.98
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 19804632) is 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CCn2cnc3nc(Cl)nc(Cl)c32)C(=O)O1.
What is the InChIKey of 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LMVKPPAQGAREEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O4/c1-13(2)22-10(20)6(11(21)23-13)3-4-19-5-16-9-7(19)8(14)17-12(15)18-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 359.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 19804632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).