6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine

C11H15N5O4 — CID 54024959

IUPAC6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine
SMILESCC1(C)OCC(COOc2nc(N)nc3nc[nH]c23)O1
InChIInChI=1S/C11H15N5O4/c1-11(2)17-3-6(19-11)4-18-20-9-7-8(14-5-13-7)15-10(12)16-9/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
InChIKeyLBNRMKNVMJISGY-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.40
Rot. Bonds4

About 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine

6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine (PubChem CID 54024959) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine
PubChem CID54024959
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine
SMILESCC1(C)OCC(COOc2nc(N)nc3nc[nH]c23)O1
InChIInChI=1S/C11H15N5O4/c1-11(2)17-3-6(19-11)4-18-20-9-7-8(14-5-13-7)15-10(12)16-9/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
InChIKeyLBNRMKNVMJISGY-UHFFFAOYSA-N
XLogP0.40
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine?
The IUPAC name of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine (CID 54024959) is 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine.
What is the SMILES notation for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine?
The canonical SMILES for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine is CC1(C)OCC(COOc2nc(N)nc3nc[nH]c23)O1.
What is the InChIKey of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine?
The InChIKey is LBNRMKNVMJISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-11(2)17-3-6(19-11)4-18-20-9-7-8(14-5-13-7)15-10(12)16-9/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16).
What are the key properties of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine?
6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine has a molecular weight of 281.27 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylperoxy]-7H-purin-2-amine is sourced from PubChem (CID 54024959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).