(6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate

C11H15N5O2 — CID 138402921

IUPAC(6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)10(17)18-4-6-15-8(12)7-9(16-6)14-5-13-7/h5H,4H2,1-3H3,(H3,12,13,14,15,16)
InChIKeyQUBXIJUTNSQTAL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds2

About (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate

(6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate (PubChem CID 138402921) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate
PubChem CID138402921
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name(6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)10(17)18-4-6-15-8(12)7-9(16-6)14-5-13-7/h5H,4H2,1-3H3,(H3,12,13,14,15,16)
InChIKeyQUBXIJUTNSQTAL-UHFFFAOYSA-N
XLogP1.02
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate (CID 138402921) is (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nc(N)c2[nH]cnc2n1.
What is the InChIKey of (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is QUBXIJUTNSQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,3)10(17)18-4-6-15-8(12)7-9(16-6)14-5-13-7/h5H,4H2,1-3H3,(H3,12,13,14,15,16).
What are the key properties of (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate?
(6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 249.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-7H-purin-2-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138402921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).